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

C35H37N5O4 — CID 71453934

IUPAC5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)n1
InChIInChI=1S/C35H37N5O4/c1-20-9-8-12-26(36-20)31-30(21-10-6-7-11-21)25-15-13-22(18-28(25)40(31)5)32(41)38-35(2,3)34(44)37-24-14-16-27-23(17-24)19-29(33(42)43)39(27)4/h8-9,12-19,21H,6-7,10-11H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyDSEZJBRMCLMJEE-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.54
Rot. Bonds7

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

5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71453934) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71453934
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)n1
InChIInChI=1S/C35H37N5O4/c1-20-9-8-12-26(36-20)31-30(21-10-6-7-11-21)25-15-13-22(18-28(25)40(31)5)32(41)38-35(2,3)34(44)37-24-14-16-27-23(17-24)19-29(33(42)43)39(27)4/h8-9,12-19,21H,6-7,10-11H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyDSEZJBRMCLMJEE-UHFFFAOYSA-N
XLogP6.54
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.54
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-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71453934) is 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cc1cccc(-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-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is DSEZJBRMCLMJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-20-9-8-12-26(36-20)31-30(21-10-6-7-11-21)25-15-13-22(18-28(25)40(31)5)32(41)38-35(2,3)34(44)37-24-14-16-27-23(17-24)19-29(33(42)43)39(27)4/h8-9,12-19,21H,6-7,10-11H2,1-5H3,(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 591.71 g/mol, XLogP of 6.54, 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-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71453934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).