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Chemical ID: 3893603

c1ccc(cc1)CN(C(c2ccc(cc2)F)C(=O)NC3CCCCC3)C(=O)Cc4c[nH]c5c4cccc5

Chemical ID:

3893603

Name [?]:

2-[benzyl-[2-(1H-indol-3-yl)acetyl]-amino]-N-cyclohexyl-2-(4-fluorophenyl)-acetamide

SMILES [?]:

c1ccc(cc1)CN(C(c2ccc(cc2)F)C(=O)NC3CCCCC3)C(=O)Cc4c[nH]c5c4cccc5

InChi [?]:

InChI=1/C31H32FN3O2/c32-25-17-15-23(16-18-25)30(31(37)34-26-11-5-2-6-12-26)35(21-22-9-3-1-4-10-22)29(36)19-24-20-33-28-14-8-7-13-27(24)28/h1,3-4,7-10,13-18,20,26,30,33H,2,5-6,11-12,19,21H2,(H,34,37)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,22,24,35,36,3,5,21,25,34,37,11,15,12,14,28,30,7,4,10,29,13,20,33,32,26,9,17,16,31,19,8,27,18/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:37cCCCCCCCNCCCCCCCFCONCCCCCCCOCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s9;d17;s17;s19;s20;s21;s22;s23;s20s24;s8;d26;s26;s28;d29;s30;s31;s29s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₂FN₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2345
Area:	714.741
Solvation:	-4.63399
Coulombic:	-56.0404

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.603
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.9
LogP (Chemaxon):	6.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value