(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile

C28H21N3O2 — CID 118715283

IUPAC(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C28H21N3O2/c1-33-22-12-10-19(11-13-22)17-31-18-21(23-6-3-5-9-27(23)31)14-20(15-29)28(32)25-16-30-26-8-4-2-7-24(25)26/h2-14,16,18,30H,17H2,1H3/b20-14+
InChIKeyMCRVFMCYRDTMND-XSFVSMFZSA-N
MW431.50 g/mol
LogP5.97
Rot. Bonds6

About (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile

(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 118715283) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID118715283
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Name(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C28H21N3O2/c1-33-22-12-10-19(11-13-22)17-31-18-21(23-6-3-5-9-27(23)31)14-20(15-29)28(32)25-16-30-26-8-4-2-7-24(25)26/h2-14,16,18,30H,17H2,1H3/b20-14+
InChIKeyMCRVFMCYRDTMND-XSFVSMFZSA-N
XLogP5.97
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 60527561
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 118715283) is (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile is COc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c3ccccc32)cc1.
What is the InChIKey of (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is MCRVFMCYRDTMND-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-33-22-12-10-19(11-13-22)17-31-18-21(23-6-3-5-9-27(23)31)14-20(15-29)28(32)25-16-30-26-8-4-2-7-24(25)26/h2-14,16,18,30H,17H2,1H3/b20-14+.
What are the key properties of (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 431.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 118715283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).