3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C25H26N4O2 — CID 9371799

IUPAC3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESCOc1cccc(N2CCN(C(=O)/C=C/c3cn(CCC#N)c4ccccc34)CC2)c1
InChIInChI=1S/C25H26N4O2/c1-31-22-7-4-6-21(18-22)27-14-16-28(17-15-27)25(30)11-10-20-19-29(13-5-12-26)24-9-3-2-8-23(20)24/h2-4,6-11,18-19H,5,13-17H2,1H3/b11-10+
InChIKeyOXAINODCWLCRPQ-ZHACJKMWSA-N
MW414.51 g/mol
LogP3.93
Rot. Bonds6

About 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 9371799) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
PubChem CID9371799
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESCOc1cccc(N2CCN(C(=O)/C=C/c3cn(CCC#N)c4ccccc34)CC2)c1
InChIInChI=1S/C25H26N4O2/c1-31-22-7-4-6-21(18-22)27-14-16-28(17-15-27)25(30)11-10-20-19-29(13-5-12-26)24-9-3-2-8-23(20)24/h2-4,6-11,18-19H,5,13-17H2,1H3/b11-10+
InChIKeyOXAINODCWLCRPQ-ZHACJKMWSA-N
XLogP3.93
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 78501609
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909
3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 103598156
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972976
3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 166190020
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 129449640

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 9371799) is 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is COc1cccc(N2CCN(C(=O)/C=C/c3cn(CCC#N)c4ccccc34)CC2)c1.
What is the InChIKey of 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The InChIKey is OXAINODCWLCRPQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-31-22-7-4-6-21(18-22)27-14-16-28(17-15-27)25(30)11-10-20-19-29(13-5-12-26)24-9-3-2-8-23(20)24/h2-4,6-11,18-19H,5,13-17H2,1H3/b11-10+.
What are the key properties of 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 414.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 9371799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).