methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate

C26H21NO3 — CID 15326359

IUPACmethyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)/C=C/c2ccccc2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H21NO3/c1-30-26(29)24-21-14-8-9-15-22(21)27(18-20-12-6-3-7-13-20)25(24)23(28)17-16-19-10-4-2-5-11-19/h2-17H,18H2,1H3/b17-16+
InChIKeyKRAUQSVSSZIQFV-WUKNDPDISA-N
MW395.46 g/mol
LogP5.37
Rot. Bonds6

About methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate

methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate (PubChem CID 15326359) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
PubChem CID15326359
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Namemethyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)/C=C/c2ccccc2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H21NO3/c1-30-26(29)24-21-14-8-9-15-22(21)27(18-20-12-6-3-7-13-20)25(24)23(28)17-16-19-10-4-2-5-11-19/h2-17H,18H2,1H3/b17-16+
InChIKeyKRAUQSVSSZIQFV-WUKNDPDISA-N
XLogP5.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-1-benzylindole-2-carboxylate
CID 10002213
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 3804528
methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate
CID 18327588
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
CID 46894226
dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
CID 102386187
methyl 1-methoxy-2-[(E)-prop-1-enyl]indole-3-carboxylate
CID 101259134
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate (CID 15326359) is methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate is COC(=O)c1c(C(=O)/C=C/c2ccccc2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate?
The InChIKey is KRAUQSVSSZIQFV-WUKNDPDISA-N. The full InChI is InChI=1S/C26H21NO3/c1-30-26(29)24-21-14-8-9-15-22(21)27(18-20-12-6-3-7-13-20)25(24)23(28)17-16-19-10-4-2-5-11-19/h2-17H,18H2,1H3/b17-16+.
What are the key properties of methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate?
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate is sourced from PubChem (CID 15326359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).