(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

C36H38FN5O4 — CID 71450295

IUPAC(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C36H38FN5O4/c1-41-19-17-36(18-20-41,35(46)39-27-12-7-23(8-13-27)9-16-31(43)44)40-34(45)25-10-14-28-30(21-25)42(2)33(29-15-11-26(37)22-38-29)32(28)24-5-3-4-6-24/h7-16,21-22,24H,3-6,17-20H2,1-2H3,(H,39,46)(H,40,45)(H,43,44)/b16-9+
InChIKeyLHFGHMPGEMDUSI-CXUHLZMHSA-N
MW623.73 g/mol
LogP5.97
Rot. Bonds8

About (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450295) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450295
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC Name(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C36H38FN5O4/c1-41-19-17-36(18-20-41,35(46)39-27-12-7-23(8-13-27)9-16-31(43)44)40-34(45)25-10-14-28-30(21-25)42(2)33(29-15-11-26(37)22-38-29)32(28)24-5-3-4-6-24/h7-16,21-22,24H,3-6,17-20H2,1-2H3,(H,39,46)(H,40,45)(H,43,44)/b16-9+
InChIKeyLHFGHMPGEMDUSI-CXUHLZMHSA-N
XLogP5.97
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.97
H-Bond Donors ≤ 53
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-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450295) is (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is LHFGHMPGEMDUSI-CXUHLZMHSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-41-19-17-36(18-20-41,35(46)39-27-12-7-23(8-13-27)9-16-31(43)44)40-34(45)25-10-14-28-30(21-25)42(2)33(29-15-11-26(37)22-38-29)32(28)24-5-3-4-6-24/h7-16,21-22,24H,3-6,17-20H2,1-2H3,(H,39,46)(H,40,45)(H,43,44)/b16-9+.
What are the key properties of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 623.73 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).