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

C34H34FN5O4 — CID 71453936

IUPAC5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)ccc21
InChIInChI=1S/C34H34FN5O4/c1-34(2,33(44)37-23-11-14-26-21(15-23)17-28(32(42)43)39(26)3)38-31(41)20-9-12-24-27(16-20)40(4)30(25-13-10-22(35)18-36-25)29(24)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyBGWVHEJCVKGSJM-UHFFFAOYSA-N
MW595.68 g/mol
LogP6.37
Rot. Bonds7

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

5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71453936) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71453936
Molecular FormulaC34H34FN5O4
Molecular Weight595.68 g/mol
Exact Mass595.26
IUPAC Name5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)ccc21
InChIInChI=1S/C34H34FN5O4/c1-34(2,33(44)37-23-11-14-26-21(15-23)17-28(32(42)43)39(26)3)38-31(41)20-9-12-24-27(16-20)40(4)30(25-13-10-22(35)18-36-25)29(24)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyBGWVHEJCVKGSJM-UHFFFAOYSA-N
XLogP6.37
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71453936) is 5-[[2-[[3-cyclopentyl-2-(5-fluoro-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-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is BGWVHEJCVKGSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-34(2,33(44)37-23-11-14-26-21(15-23)17-28(32(42)43)39(26)3)38-31(41)20-9-12-24-27(16-20)40(4)30(25-13-10-22(35)18-36-25)29(24)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 595.68 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71453936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).