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

C37H41N5O4 — CID 54585606

IUPAC(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCCN1CC[C@@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C37H41N5O4/c1-3-42-22-20-37(24-42,36(46)39-28-16-12-25(13-17-28)14-19-32(43)44)40-35(45)27-15-18-29-31(23-27)41(2)34(30-11-7-8-21-38-30)33(29)26-9-5-4-6-10-26/h7-8,11-19,21,23,26H,3-6,9-10,20,22,24H2,1-2H3,(H,39,46)(H,40,45)(H,43,44)/b19-14+/t37-/m0/s1
InChIKeyQIQTZKWHBRFSDT-PCHOQTRTSA-N
MW619.77 g/mol
LogP6.22
Rot. Bonds9

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

(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54585606) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID54585606
Molecular FormulaC37H41N5O4
Molecular Weight619.77 g/mol
Exact Mass619.32
IUPAC Name(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCCN1CC[C@@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C37H41N5O4/c1-3-42-22-20-37(24-42,36(46)39-28-16-12-25(13-17-28)14-19-32(43)44)40-35(45)27-15-18-29-31(23-27)41(2)34(30-11-7-8-21-38-30)33(29)26-9-5-4-6-10-26/h7-8,11-19,21,23,26H,3-6,9-10,20,22,24H2,1-2H3,(H,39,46)(H,40,45)(H,43,44)/b19-14+/t37-/m0/s1
InChIKeyQIQTZKWHBRFSDT-PCHOQTRTSA-N
XLogP6.22
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 56.22
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-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 54585606) is (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CCN1CC[C@@](NC(=O)c2ccc3c(C4CCCCC4)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-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is QIQTZKWHBRFSDT-PCHOQTRTSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-3-42-22-20-37(24-42,36(46)39-28-16-12-25(13-17-28)14-19-32(43)44)40-35(45)27-15-18-29-31(23-27)41(2)34(30-11-7-8-21-38-30)33(29)26-9-5-4-6-10-26/h7-8,11-19,21,23,26H,3-6,9-10,20,22,24H2,1-2H3,(H,39,46)(H,40,45)(H,43,44)/b19-14+/t37-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 619.77 g/mol, XLogP of 6.22, 9 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-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-ethylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54585606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).