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

C36H37N5O5 — CID 71453918

IUPAC5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCOc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)n1
InChIInChI=1S/C36H37N5O5/c1-40-27-15-13-24(18-23(27)20-29(40)34(43)44)37-35(45)36(16-7-17-36)39-33(42)22-12-14-25-28(19-22)41(2)32(31(25)21-8-4-5-9-21)26-10-6-11-30(38-26)46-3/h6,10-15,18-21H,4-5,7-9,16-17H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)
InChIKeyAAYCOXYNCNLPOD-UHFFFAOYSA-N
MW619.72 g/mol
LogP6.39
Rot. Bonds8

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

5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71453918) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71453918
Molecular FormulaC36H37N5O5
Molecular Weight619.72 g/mol
Exact Mass619.28
IUPAC Name5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCOc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)n1
InChIInChI=1S/C36H37N5O5/c1-40-27-15-13-24(18-23(27)20-29(40)34(43)44)37-35(45)36(16-7-17-36)39-33(42)22-12-14-25-28(19-22)41(2)32(31(25)21-8-4-5-9-21)26-10-6-11-30(38-26)46-3/h6,10-15,18-21H,4-5,7-9,16-17H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)
InChIKeyAAYCOXYNCNLPOD-UHFFFAOYSA-N
XLogP6.39
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71453918) is 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is COc1cccc(-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-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is AAYCOXYNCNLPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c1-40-27-15-13-24(18-23(27)20-29(40)34(43)44)37-35(45)36(16-7-17-36)39-33(42)22-12-14-25-28(19-22)41(2)32(31(25)21-8-4-5-9-21)26-10-6-11-30(38-26)46-3/h6,10-15,18-21H,4-5,7-9,16-17H2,1-3H3,(H,37,45)(H,39,42)(H,43,44).
What are the key properties of 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 619.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71453918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).