5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C36H37N5O4 — CID 71459284

IUPAC5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cn1
InChIInChI=1S/C36H37N5O4/c1-21-9-10-24(20-37-21)32-31(22-7-4-5-8-22)27-13-11-23(18-29(27)41(32)3)33(42)39-36(15-6-16-36)35(45)38-26-12-14-28-25(17-26)19-30(34(43)44)40(28)2/h9-14,17-20,22H,4-8,15-16H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyYGPCIMQJBCZLRS-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.69
Rot. Bonds7

About 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71459284) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71459284
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cn1
InChIInChI=1S/C36H37N5O4/c1-21-9-10-24(20-37-21)32-31(22-7-4-5-8-22)27-13-11-23(18-29(27)41(32)3)33(42)39-36(15-6-16-36)35(45)38-26-12-14-28-25(17-26)19-30(34(43)44)40(28)2/h9-14,17-20,22H,4-8,15-16H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyYGPCIMQJBCZLRS-UHFFFAOYSA-N
XLogP6.69
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Bilb-1941
CID 56949326
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 58745693
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
(E)-3-[4-[[1-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 53386430
(E)-3-[4-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54581744
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(6-methyl-3-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581817
(E)-3-[4-[[(3R)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54582726
N-[2-[(2-carbamoyl-1-methyl-indol-5-yl)amino]-1,1-dimethyl-2-oxo-ethyl]-3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxamide
CID 54582727
5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54582740
(E)-3-[4-[[(3R)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54583704

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71459284) is 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cn1.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is YGPCIMQJBCZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-21-9-10-24(20-37-21)32-31(22-7-4-5-8-22)27-13-11-23(18-29(27)41(32)3)33(42)39-36(15-6-16-36)35(45)38-26-12-14-28-25(17-26)19-30(34(43)44)40(28)2/h9-14,17-20,22H,4-8,15-16H2,1-3H3,(H,38,45)(H,39,42)(H,43,44).
What are the key properties of 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 603.72 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71459284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).