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Chemical ID: 5813324

CCCCC(=O)C1=C(CC(CC1=O)c2ccccc2)NCCc3c([nH]c4c3cc(cc4)OC)C

Chemical ID:

5813324

Name [?]:

3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylamino]-2-pentanoyl-5-phenyl-cyclohex-2-en-1-one

SMILES [?]:

CCCCC(=O)C1=C(CC(CC1=O)c2ccccc2)NCCc3c([nH]c4c3cc(cc4)OC)C

InChi [?]:

InChI=1/C29H34N2O3/c1-4-5-11-27(32)29-26(16-21(17-28(29)33)20-9-7-6-8-10-20)30-15-14-23-19(2)31-25-13-12-22(34-3)18-24(23)25/h6-10,12-13,18,21,30-31H,4-5,11,14-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,33,2,3,17,16,18,15,19,4,30,31,22,21,9,11,28,24,14,10,29,23,27,26,8,5,12,7,20,25,6,13,32/E:(7,8)(9,10)/rA:34cCCCCCOCCCCCCOCCCCCCNCCCCNCCCCCCOCC/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;s10;s7s11;d12;s10;s14;d15;s16;d17;d14s18;s8;s20;s21;s22;d23;s24;s25;s23s26;d27;s28;d29;d26s30;s29;s32;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₄N₂O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9368
Area:	739.079
Solvation:	-4.54018
Coulombic:	-46.0807

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	458.592
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.24
LogP (Chemaxon):	5.37

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value