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

C35H37N5O5 — CID 71462800

IUPAC5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCOc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)n1
InChIInChI=1S/C35H37N5O5/c1-35(2,34(44)36-23-14-16-26-22(17-23)19-28(33(42)43)39(26)3)38-32(41)21-13-15-24-27(18-21)40(4)31(30(24)20-9-6-7-10-20)25-11-8-12-29(37-25)45-5/h8,11-20H,6-7,9-10H2,1-5H3,(H,36,44)(H,38,41)(H,42,43)
InChIKeyCMZQYTYRDGWPHJ-UHFFFAOYSA-N
MW607.71 g/mol
LogP6.24
Rot. Bonds8

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

5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462800) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71462800
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Name5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCOc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)n1
InChIInChI=1S/C35H37N5O5/c1-35(2,34(44)36-23-14-16-26-22(17-23)19-28(33(42)43)39(26)3)38-32(41)21-13-15-24-27(18-21)40(4)31(30(24)20-9-6-7-10-20)25-11-8-12-29(37-25)45-5/h8,11-20H,6-7,9-10H2,1-5H3,(H,36,44)(H,38,41)(H,42,43)
InChIKeyCMZQYTYRDGWPHJ-UHFFFAOYSA-N
XLogP6.24
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.24
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-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71462800) is 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is COc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)n1.
What is the InChIKey of 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is CMZQYTYRDGWPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-35(2,34(44)36-23-14-16-26-22(17-23)19-28(33(42)43)39(26)3)38-32(41)21-13-15-24-27(18-21)40(4)31(30(24)20-9-6-7-10-20)25-11-8-12-29(37-25)45-5/h8,11-20H,6-7,9-10H2,1-5H3,(H,36,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 607.71 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).