(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile

C25H22N4O — CID 1277837

IUPAC(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
SMILESC#CCn1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H22N4O/c1-2-12-29-19-21(23-10-6-7-11-24(23)29)17-20(18-26)25(30)28-15-13-27(14-16-28)22-8-4-3-5-9-22/h1,3-11,17,19H,12-16H2/b20-17-
InChIKeyKSFSORSHOGBAIB-JZJYNLBNSA-N
MW394.48 g/mol
LogP3.53
Rot. Bonds4

About (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile

(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile (PubChem CID 1277837) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
PubChem CID1277837
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
SMILESC#CCn1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H22N4O/c1-2-12-29-19-21(23-10-6-7-11-24(23)29)17-20(18-26)25(30)28-15-13-27(14-16-28)22-8-4-3-5-9-22/h1,3-11,17,19H,12-16H2/b20-17-
InChIKeyKSFSORSHOGBAIB-JZJYNLBNSA-N
XLogP3.53
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292420
(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 126251312
2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 787996
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124602440
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1140649
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 19578441
N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 2883347
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile (CID 1277837) is (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile is C#CCn1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile?
The InChIKey is KSFSORSHOGBAIB-JZJYNLBNSA-N. The full InChI is InChI=1S/C25H22N4O/c1-2-12-29-19-21(23-10-6-7-11-24(23)29)17-20(18-26)25(30)28-15-13-27(14-16-28)22-8-4-3-5-9-22/h1,3-11,17,19H,12-16H2/b20-17-.
What are the key properties of (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile?
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile has a molecular weight of 394.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 1277837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).