(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C35H37N5O4 — CID 58745693

IUPAC(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C35H37N5O4/c1-39-20-18-35(22-39,34(44)37-26-14-10-23(11-15-26)12-17-30(41)42)38-33(43)25-13-16-27-29(21-25)40(2)32(28-9-5-6-19-36-28)31(27)24-7-3-4-8-24/h5-6,9-17,19,21,24H,3-4,7-8,18,20,22H2,1-2H3,(H,37,44)(H,38,43)(H,41,42)/b17-12+/t35-/m0/s1
InChIKeyHKEIFAYRXLUISG-FXIAJICWSA-N
MW591.71 g/mol
LogP5.44
Rot. Bonds8

About (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 58745693) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID58745693
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C35H37N5O4/c1-39-20-18-35(22-39,34(44)37-26-14-10-23(11-15-26)12-17-30(41)42)38-33(43)25-13-16-27-29(21-25)40(2)32(28-9-5-6-19-36-28)31(27)24-7-3-4-8-24/h5-6,9-17,19,21,24H,3-4,7-8,18,20,22H2,1-2H3,(H,37,44)(H,38,43)(H,41,42)/b17-12+/t35-/m0/s1
InChIKeyHKEIFAYRXLUISG-FXIAJICWSA-N
XLogP5.44
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.44
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'}

Analyze (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 58745693) is (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HKEIFAYRXLUISG-FXIAJICWSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-39-20-18-35(22-39,34(44)37-26-14-10-23(11-15-26)12-17-30(41)42)38-33(43)25-13-16-27-29(21-25)40(2)32(28-9-5-6-19-36-28)31(27)24-7-3-4-8-24/h5-6,9-17,19,21,24H,3-4,7-8,18,20,22H2,1-2H3,(H,37,44)(H,38,43)(H,41,42)/b17-12+/t35-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 591.71 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58745693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).