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

C36H37N5O4 — CID 71459283

IUPAC5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)n1
InChIInChI=1S/C36H37N5O4/c1-21-8-6-11-27(37-21)32-31(22-9-4-5-10-22)26-14-12-23(19-29(26)41(32)3)33(42)39-36(16-7-17-36)35(45)38-25-13-15-28-24(18-25)20-30(34(43)44)40(28)2/h6,8,11-15,18-20,22H,4-5,7,9-10,16-17H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyWQAQTIVPHDRIDV-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.69
Rot. Bonds7

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

5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71459283) 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-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71459283
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)n1
InChIInChI=1S/C36H37N5O4/c1-21-8-6-11-27(37-21)32-31(22-9-4-5-10-22)26-14-12-23(19-29(26)41(32)3)33(42)39-36(16-7-17-36)35(45)38-25-13-15-28-24(18-25)20-30(34(43)44)40(28)2/h6,8,11-15,18-20,22H,4-5,7,9-10,16-17H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyWQAQTIVPHDRIDV-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

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-(6-methyl-2-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-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71459283) is 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-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-2-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-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)n1.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is WQAQTIVPHDRIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-21-8-6-11-27(37-21)32-31(22-9-4-5-10-22)26-14-12-23(19-29(26)41(32)3)33(42)39-36(16-7-17-36)35(45)38-25-13-15-28-24(18-25)20-30(34(43)44)40(28)2/h6,8,11-15,18-20,22H,4-5,7,9-10,16-17H2,1-3H3,(H,38,45)(H,39,42)(H,43,44).
What are the key properties of 5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-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-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71459283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).