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

C35H36ClN5O4 — CID 71459344

IUPAC(E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C35H36ClN5O4/c1-40-18-17-35(21-40,34(45)38-26-12-7-22(8-13-26)9-16-30(42)43)39-33(44)24-10-14-27-29(19-24)41(2)32(28-15-11-25(36)20-37-28)31(27)23-5-3-4-6-23/h7-16,19-20,23H,3-6,17-18,21H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b16-9+/t35-/m0/s1
InChIKeyFBUJIEQJALEKGO-QHFHFLNUSA-N
MW626.16 g/mol
LogP6.09
Rot. Bonds8

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

(E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71459344) has the molecular formula C35H36ClN5O4 and a molecular weight of 626.16 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71459344
Molecular FormulaC35H36ClN5O4
Molecular Weight626.16 g/mol
Exact Mass625.25
IUPAC Name(E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C35H36ClN5O4/c1-40-18-17-35(21-40,34(45)38-26-12-7-22(8-13-26)9-16-30(42)43)39-33(44)24-10-14-27-29(19-24)41(2)32(28-15-11-25(36)20-37-28)31(27)23-5-3-4-6-23/h7-16,19-20,23H,3-6,17-18,21H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b16-9+/t35-/m0/s1
InChIKeyFBUJIEQJALEKGO-QHFHFLNUSA-N
XLogP6.09
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.16
LogP ≤ 56.09
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-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Bilb-1941
CID 56949326
1-(2-cyclohexylethyl)-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 10094201
1-(3-cyclohexylpropyl)-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 22663341
1-[(4-carbamoylphenyl)methyl]-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 44298227
3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
CID 52943286
(E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11599766
(E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11707204
1-(cyclohexylmethyl)-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 12088732
(E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 16072654
N-((3R,4S)-1-acetyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)-3-chloro-1H-indole-6-carboxamide
CID 44434819
3-chloro-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide
CID 44444047
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71459344) is (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is FBUJIEQJALEKGO-QHFHFLNUSA-N. The full InChI is InChI=1S/C35H36ClN5O4/c1-40-18-17-35(21-40,34(45)38-26-12-7-22(8-13-26)9-16-30(42)43)39-33(44)24-10-14-27-29(19-24)41(2)32(28-15-11-25(36)20-37-28)31(27)23-5-3-4-6-23/h7-16,19-20,23H,3-6,17-18,21H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b16-9+/t35-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 626.16 g/mol, XLogP of 6.09, 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-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71459344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).