(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide

C24H21N3O — CID 126251312

IUPAC(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c2ccccc21
InChIInChI=1S/C24H21N3O/c1-2-15-27-18-21(22-12-6-7-13-23(22)27)16-20(17-25)24(28)26-14-8-11-19-9-4-3-5-10-19/h1,3-7,9-10,12-13,16,18H,8,11,14-15H2,(H,26,28)/b20-16-
InChIKeyNWRSRBIYXQFGFO-SILNSSARSA-N
MW367.45 g/mol
LogP3.93
Rot. Bonds7

About (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide

(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (PubChem CID 126251312) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
PubChem CID126251312
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
SMILESC#CCn1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c2ccccc21
InChIInChI=1S/C24H21N3O/c1-2-15-27-18-21(22-12-6-7-13-23(22)27)16-20(17-25)24(28)26-14-8-11-19-9-4-3-5-10-19/h1,3-7,9-10,12-13,16,18H,8,11,14-15H2,(H,26,28)/b20-16-
InChIKeyNWRSRBIYXQFGFO-SILNSSARSA-N
XLogP3.93
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
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)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide
CID 71546502
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251981

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide (CID 126251312) is (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is C#CCn1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c2ccccc21.
What is the InChIKey of (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
The InChIKey is NWRSRBIYXQFGFO-SILNSSARSA-N. The full InChI is InChI=1S/C24H21N3O/c1-2-15-27-18-21(22-12-6-7-13-23(22)27)16-20(17-25)24(28)26-14-8-11-19-9-4-3-5-10-19/h1,3-7,9-10,12-13,16,18H,8,11,14-15H2,(H,26,28)/b20-16-.
What are the key properties of (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide?
(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 126251312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).