(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid

C37H38FN5O3 — CID 58111279

IUPAC(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(c4nc5ccc(/C=C/C(=O)O)cc5n4CCF)CCCC3)cc21
InChIInChI=1S/C37H38FN5O3/c1-42-30-23-26(13-14-27(30)33(25-8-2-3-9-25)34(42)29-10-4-7-20-39-29)35(46)41-37(17-5-6-18-37)36-40-28-15-11-24(12-16-32(44)45)22-31(28)43(36)21-19-38/h4,7,10-16,20,22-23,25H,2-3,5-6,8-9,17-19,21H2,1H3,(H,41,46)(H,44,45)/b16-12+
InChIKeyZRWUQISJAXCEDX-FOWTUZBSSA-N
MW619.74 g/mol
LogP7.51
Rot. Bonds9

About (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 58111279) has the molecular formula C37H38FN5O3 and a molecular weight of 619.74 g/mol. Its IUPAC name is (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid
PubChem CID58111279
Molecular FormulaC37H38FN5O3
Molecular Weight619.74 g/mol
Exact Mass619.30
IUPAC Name(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(c4nc5ccc(/C=C/C(=O)O)cc5n4CCF)CCCC3)cc21
InChIInChI=1S/C37H38FN5O3/c1-42-30-23-26(13-14-27(30)33(25-8-2-3-9-25)34(42)29-10-4-7-20-39-29)35(46)41-37(17-5-6-18-37)36-40-28-15-11-24(12-16-32(44)45)22-31(28)43(36)21-19-38/h4,7,10-16,20,22-23,25H,2-3,5-6,8-9,17-19,21H2,1H3,(H,41,46)(H,44,45)/b16-12+
InChIKeyZRWUQISJAXCEDX-FOWTUZBSSA-N
XLogP7.51
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid (CID 58111279) is (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(c4nc5ccc(/C=C/C(=O)O)cc5n4CCF)CCCC3)cc21.
What is the InChIKey of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is ZRWUQISJAXCEDX-FOWTUZBSSA-N. The full InChI is InChI=1S/C37H38FN5O3/c1-42-30-23-26(13-14-27(30)33(25-8-2-3-9-25)34(42)29-10-4-7-20-39-29)35(46)41-37(17-5-6-18-37)36-40-28-15-11-24(12-16-32(44)45)22-31(28)43(36)21-19-38/h4,7,10-16,20,22-23,25H,2-3,5-6,8-9,17-19,21H2,1H3,(H,41,46)(H,44,45)/b16-12+.
What are the key properties of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 619.74 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58111279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).