(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide

C26H21N3O — CID 126003073

IUPAC(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide
SMILESCc1cccc2c(/C=C(/C#N)C(=O)NCc3ccccc3)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C26H21N3O/c1-18-9-8-14-22-23(25(29-24(18)22)20-12-6-3-7-13-20)15-21(16-27)26(30)28-17-19-10-4-2-5-11-19/h2-15,29H,17H2,1H3,(H,28,30)/b21-15-
InChIKeyPDVHJKWADQSXSH-QNGOZBTKSA-N
MW391.47 g/mol
LogP5.37
Rot. Bonds5

About (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide

(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide (PubChem CID 126003073) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide
PubChem CID126003073
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide
SMILESCc1cccc2c(/C=C(/C#N)C(=O)NCc3ccccc3)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C26H21N3O/c1-18-9-8-14-22-23(25(29-24(18)22)20-12-6-3-7-13-20)15-21(16-27)26(30)28-17-19-10-4-2-5-11-19/h2-15,29H,17H2,1H3,(H,28,30)/b21-15-
InChIKeyPDVHJKWADQSXSH-QNGOZBTKSA-N
XLogP5.37
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143
N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
CID 4811134
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide (CID 126003073) is (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide is Cc1cccc2c(/C=C(/C#N)C(=O)NCc3ccccc3)c(-c3ccccc3)[nH]c12.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide?
The InChIKey is PDVHJKWADQSXSH-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H21N3O/c1-18-9-8-14-22-23(25(29-24(18)22)20-12-6-3-7-13-20)15-21(16-27)26(30)28-17-19-10-4-2-5-11-19/h2-15,29H,17H2,1H3,(H,28,30)/b21-15-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 126003073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).