(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C21H19N3O — CID 841501

IUPAC(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H19N3O/c1-14(16-8-4-3-5-9-16)24-21(25)17(13-22)12-19-15(2)23-20-11-7-6-10-18(19)20/h3-12,14,23H,1-2H3,(H,24,25)/b17-12+/t14-/m0/s1
InChIKeyIZOMIQZNOSWCMY-IQGJIOQQSA-N
MW329.40 g/mol
LogP4.26
Rot. Bonds4

About (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 841501) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID841501
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H19N3O/c1-14(16-8-4-3-5-9-16)24-21(25)17(13-22)12-19-15(2)23-20-11-7-6-10-18(19)20/h3-12,14,23H,1-2H3,(H,24,25)/b17-12+/t14-/m0/s1
InChIKeyIZOMIQZNOSWCMY-IQGJIOQQSA-N
XLogP4.26
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.26
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'}

Analyze (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 23476794
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-(5-methylthiophen-2-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384793
(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913005
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 7275678
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 840901
2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990023
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2876550
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126244131

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 841501) is (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is IZOMIQZNOSWCMY-IQGJIOQQSA-N. The full InChI is InChI=1S/C21H19N3O/c1-14(16-8-4-3-5-9-16)24-21(25)17(13-22)12-19-15(2)23-20-11-7-6-10-18(19)20/h3-12,14,23H,1-2H3,(H,24,25)/b17-12+/t14-/m0/s1.
What are the key properties of (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 841501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).