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

C35H37N5O4 — CID 71450285

IUPAC(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cccc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIInChI=1S/C35H37N5O4/c1-40-28-21-24(14-17-26(28)31(23-7-2-3-8-23)32(40)27-9-6-10-29(36)38-27)33(43)39-35(19-4-5-20-35)34(44)37-25-15-11-22(12-16-25)13-18-30(41)42/h6,9-18,21,23H,2-5,7-8,19-20H2,1H3,(H2,36,38)(H,37,44)(H,39,43)(H,41,42)/b18-13+
InChIKeyKMKZYHLHADTEEO-QGOAFFKASA-N
MW591.71 g/mol
LogP6.26
Rot. Bonds8

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

(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450285) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450285
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cccc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIInChI=1S/C35H37N5O4/c1-40-28-21-24(14-17-26(28)31(23-7-2-3-8-23)32(40)27-9-6-10-29(36)38-27)33(43)39-35(19-4-5-20-35)34(44)37-25-15-11-22(12-16-25)13-18-30(41)42/h6,9-18,21,23H,2-5,7-8,19-20H2,1H3,(H2,36,38)(H,37,44)(H,39,43)(H,41,42)/b18-13+
InChIKeyKMKZYHLHADTEEO-QGOAFFKASA-N
XLogP6.26
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.26
H-Bond Donors ≤ 54
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-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71450285) is (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cccc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21.
What is the InChIKey of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KMKZYHLHADTEEO-QGOAFFKASA-N. The full InChI is InChI=1S/C35H37N5O4/c1-40-28-21-24(14-17-26(28)31(23-7-2-3-8-23)32(40)27-9-6-10-29(36)38-27)33(43)39-35(19-4-5-20-35)34(44)37-25-15-11-22(12-16-25)13-18-30(41)42/h6,9-18,21,23H,2-5,7-8,19-20H2,1H3,(H2,36,38)(H,37,44)(H,39,43)(H,41,42)/b18-13+.
What are the key properties of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 591.71 g/mol, XLogP of 6.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).