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

C35H34FN5O4 — CID 71452087

IUPAC5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H34FN5O4/c1-40-27-13-10-24(16-22(27)18-29(40)33(43)44)38-34(45)35(14-5-15-35)39-32(42)21-8-11-25-28(17-21)41(2)31(26-12-9-23(36)19-37-26)30(25)20-6-3-4-7-20/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyPXANMJMTBMVOQH-UHFFFAOYSA-N
MW607.69 g/mol
LogP6.52
Rot. Bonds7

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

5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71452087) has the molecular formula C35H34FN5O4 and a molecular weight of 607.69 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71452087
Molecular FormulaC35H34FN5O4
Molecular Weight607.69 g/mol
Exact Mass607.26
IUPAC Name5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H34FN5O4/c1-40-27-13-10-24(16-22(27)18-29(40)33(43)44)38-34(45)35(14-5-15-35)39-32(42)21-8-11-25-28(17-21)41(2)31(26-12-9-23(36)19-37-26)30(25)20-6-3-4-7-20/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyPXANMJMTBMVOQH-UHFFFAOYSA-N
XLogP6.52
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 56.52
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-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71452087) is 5-[[1-[[3-cyclopentyl-2-(5-fluoro-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-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is PXANMJMTBMVOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O4/c1-40-27-13-10-24(16-22(27)18-29(40)33(43)44)38-34(45)35(14-5-15-35)39-32(42)21-8-11-25-28(17-21)41(2)31(26-12-9-23(36)19-37-26)30(25)20-6-3-4-7-20/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,45)(H,39,42)(H,43,44).
What are the key properties of 5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 607.69 g/mol, XLogP of 6.52, 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-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71452087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).