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

C35H36N4O4 — CID 53386430

IUPAC(E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-3-2-4-9-24)32(39)28-10-5-6-21-36-28)33(42)38-35(19-7-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h5-6,10-18,21-22,24H,2-4,7-9,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-13+
InChIKeyNHWNMIYBQJMEMC-QGOAFFKASA-N
MW576.70 g/mol
LogP6.68
Rot. Bonds8

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

(E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 53386430) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID53386430
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name(E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-3-2-4-9-24)32(39)28-10-5-6-21-36-28)33(42)38-35(19-7-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h5-6,10-18,21-22,24H,2-4,7-9,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-13+
InChIKeyNHWNMIYBQJMEMC-QGOAFFKASA-N
XLogP6.68
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]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-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 53386430) is (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is NHWNMIYBQJMEMC-QGOAFFKASA-N. The full InChI is InChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-3-2-4-9-24)32(39)28-10-5-6-21-36-28)33(42)38-35(19-7-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h5-6,10-18,21-22,24H,2-4,7-9,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-13+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 576.70 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 53386430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).