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

C33H32FN5O3 — CID 58111296

IUPAC2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C33H32FN5O3/c1-38-27-17-20(8-11-23(27)28(19-6-3-4-7-19)29(38)24-12-10-22(34)18-35-24)30(40)37-33(14-5-15-33)32-36-25-16-21(31(41)42)9-13-26(25)39(32)2/h8-13,16-19H,3-7,14-15H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyHMUJXRPNJSFWPZ-UHFFFAOYSA-N
MW565.65 g/mol
LogP6.43
Rot. Bonds6

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

2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 58111296) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID58111296
Molecular FormulaC33H32FN5O3
Molecular Weight565.65 g/mol
Exact Mass565.25
IUPAC Name2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C33H32FN5O3/c1-38-27-17-20(8-11-23(27)28(19-6-3-4-7-19)29(38)24-12-10-22(34)18-35-24)30(40)37-33(14-5-15-33)32-36-25-16-21(31(41)42)9-13-26(25)39(32)2/h8-13,16-19H,3-7,14-15H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyHMUJXRPNJSFWPZ-UHFFFAOYSA-N
XLogP6.43
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.43
H-Bond Donors ≤ 52
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 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid (CID 58111296) is 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is HMUJXRPNJSFWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-38-27-17-20(8-11-23(27)28(19-6-3-4-7-19)29(38)24-12-10-22(34)18-35-24)30(40)37-33(14-5-15-33)32-36-25-16-21(31(41)42)9-13-26(25)39(32)2/h8-13,16-19H,3-7,14-15H2,1-2H3,(H,37,40)(H,41,42).
What are the key properties of 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid?
2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 565.65 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 58111296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).