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

C35H35N5O4 — CID 71459282

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H35N5O4/c1-39-27-14-12-24(18-23(27)20-29(39)33(42)43)37-34(44)35(15-7-16-35)38-32(41)22-11-13-25-28(19-22)40(2)31(26-10-5-6-17-36-26)30(25)21-8-3-4-9-21/h5-6,10-14,17-21H,3-4,7-9,15-16H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyASOZHTNCGJDKOQ-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.38
Rot. Bonds7

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

5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71459282) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71459282
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H35N5O4/c1-39-27-14-12-24(18-23(27)20-29(39)33(42)43)37-34(44)35(15-7-16-35)38-32(41)22-11-13-25-28(19-22)40(2)31(26-10-5-6-17-36-26)30(25)21-8-3-4-9-21/h5-6,10-14,17-21H,3-4,7-9,15-16H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyASOZHTNCGJDKOQ-UHFFFAOYSA-N
XLogP6.38
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71459282) is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is ASOZHTNCGJDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-39-27-14-12-24(18-23(27)20-29(39)33(42)43)37-34(44)35(15-7-16-35)38-32(41)22-11-13-25-28(19-22)40(2)31(26-10-5-6-17-36-26)30(25)21-8-3-4-9-21/h5-6,10-14,17-21H,3-4,7-9,15-16H2,1-2H3,(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 589.70 g/mol, XLogP of 6.38, 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-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71459282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).