1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate

C36H34N2O4 — CID 159439369

IUPAC1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1.COC(=O)CC(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H17NO2.C10H10O2.C8H7N/c1-21-18(20)13-17(14-7-3-2-4-8-14)19-12-11-15-9-5-6-10-16(15)19;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-4-8-7(3-1)5-6-9-8/h2-12,17H,13H2,1H3;2-8H,1H3;1-6,9H/b;8-7+;
InChIKeyLRZAAYGGIWREQR-BVUSFOFSSA-N
MW558.68 g/mol
LogP7.83
Rot. Bonds6

About 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate

1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate (PubChem CID 159439369) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate
PubChem CID159439369
Molecular FormulaC36H34N2O4
Molecular Weight558.68 g/mol
Exact Mass558.25
IUPAC Name1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1.COC(=O)CC(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H17NO2.C10H10O2.C8H7N/c1-21-18(20)13-17(14-7-3-2-4-8-14)19-12-11-15-9-5-6-10-16(15)19;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-4-8-7(3-1)5-6-9-8/h2-12,17H,13H2,1H3;2-8H,1H3;1-6,9H/b;8-7+;
InChIKeyLRZAAYGGIWREQR-BVUSFOFSSA-N
XLogP7.83
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
acetic acid;bis(1H-indole)
CID 162014067
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 170020960
methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate
CID 141473406
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
1H-indole;oxalyl dichloride
CID 87707386
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001

Frequently Asked Questions

What is the IUPAC name of 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate (CID 159439369) is 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate is COC(=O)/C=C/c1ccccc1.COC(=O)CC(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate?
The InChIKey is LRZAAYGGIWREQR-BVUSFOFSSA-N. The full InChI is InChI=1S/C18H17NO2.C10H10O2.C8H7N/c1-21-18(20)13-17(14-7-3-2-4-8-14)19-12-11-15-9-5-6-10-16(15)19;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-4-8-7(3-1)5-6-9-8/h2-12,17H,13H2,1H3;2-8H,1H3;1-6,9H/b;8-7+;.
What are the key properties of 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate?
1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate has a molecular weight of 558.68 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 159439369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).