(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C36H41N3O5 — CID 54581770

IUPAC(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C36H41N3O5/c1-23(2)21-39-30-20-26(13-16-29(30)32(25-8-6-5-7-9-25)33(39)27-18-19-44-22-27)34(42)38-36(3,4)35(43)37-28-14-10-24(11-15-28)12-17-31(40)41/h10-20,22-23,25H,5-9,21H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b17-12+
InChIKeyWMVARAJDYJPPJP-SFQUDFHCSA-N
MW595.74 g/mol
LogP7.85
Rot. Bonds10

About (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54581770) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54581770
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C36H41N3O5/c1-23(2)21-39-30-20-26(13-16-29(30)32(25-8-6-5-7-9-25)33(39)27-18-19-44-22-27)34(42)38-36(3,4)35(43)37-28-14-10-24(11-15-28)12-17-31(40)41/h10-20,22-23,25H,5-9,21H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b17-12+
InChIKeyWMVARAJDYJPPJP-SFQUDFHCSA-N
XLogP7.85
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54581770) is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CC(C)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is WMVARAJDYJPPJP-SFQUDFHCSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-23(2)21-39-30-20-26(13-16-29(30)32(25-8-6-5-7-9-25)33(39)27-18-19-44-22-27)34(42)38-36(3,4)35(43)37-28-14-10-24(11-15-28)12-17-31(40)41/h10-20,22-23,25H,5-9,21H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b17-12+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 595.74 g/mol, XLogP of 7.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-methylpropyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54581770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).