2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid

C30H28N4O4 — CID 69340204

IUPAC2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid
SMILESCCC(c1c(C)ccc(-c2cccc(C(=O)NCC(=O)NC)c2)c1C(=O)O)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C30H28N4O4/c1-4-21(24-15-33-25-12-18(14-31)9-11-23(24)25)27-17(2)8-10-22(28(27)30(37)38)19-6-5-7-20(13-19)29(36)34-16-26(35)32-3/h5-13,15,21,33H,4,16H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)
InChIKeyGLFVOJIUAYMMTG-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.73
Rot. Bonds8

About 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid

2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid (PubChem CID 69340204) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid
PubChem CID69340204
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid
SMILESCCC(c1c(C)ccc(-c2cccc(C(=O)NCC(=O)NC)c2)c1C(=O)O)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C30H28N4O4/c1-4-21(24-15-33-25-12-18(14-31)9-11-23(24)25)27-17(2)8-10-22(28(27)30(37)38)19-6-5-7-20(13-19)29(36)34-16-26(35)32-3/h5-13,15,21,33H,4,16H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)
InChIKeyGLFVOJIUAYMMTG-UHFFFAOYSA-N
XLogP4.73
TPSA135.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid
CID 69198270
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
4-cyano-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 2489680
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755
4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 87790049
N-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 34675021
2-[3-(ethylcarbamoyl)phenyl]-6-fluorobenzoic acid
CID 53227842
2-chloro-6-[3-(ethylcarbamoyl)phenyl]benzoic acid
CID 53227852
3-(4-cyano-2-methylphenyl)-N-(oxan-4-yl)benzamide
CID 118769181
3,4-dimethyl-N-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 32559240
3-[(1R)-1-aminoethyl]-1H-indole-6-carbonitrile
CID 107917700
N-[(4-cyanophenyl)methyl]-4-methyl-3-phenylbenzamide
CID 123481458

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid (CID 69340204) is 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid is CCC(c1c(C)ccc(-c2cccc(C(=O)NCC(=O)NC)c2)c1C(=O)O)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is GLFVOJIUAYMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-4-21(24-15-33-25-12-18(14-31)9-11-23(24)25)27-17(2)8-10-22(28(27)30(37)38)19-6-5-7-20(13-19)29(36)34-16-26(35)32-3/h5-13,15,21,33H,4,16H2,1-3H3,(H,32,35)(H,34,36)(H,37,38).
What are the key properties of 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid?
2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 508.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 69340204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).