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Chemical ID: 6012509

CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)OCC)C(=O)CC

Chemical ID:

6012509

Name [?]:

N-butyl-N-[[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]propanamide

SMILES [?]:

CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)OCC)C(=O)CC

InChi [?]:

InChI=1/C28H37N3O3/c1-4-7-17-30(27(32)5-2)21-28(33)31(20-22-12-14-24(15-13-22)34-6-3)18-16-23-19-29-26-11-9-8-10-25(23)26/h8-15,19,29H,4-7,16-18,20-21H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,30,2,33,29,3,18,19,17,20,23,27,24,26,11,4,10,13,21,6,22,12,25,16,15,31,7,14,5,9,32,8,28/E:(12,13)(14,15)/rA:34nCCCCNCCONCCCCNCCCCCCCCCCCCCOCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s9;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s5;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2801
Area:	762.172
Solvation:	-5.77417
Coulombic:	-51.4691

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	463.612
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.76
LogP (Chemaxon):	4.76

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

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Chemical Mix	Source	External ID	Descriptor	Value