2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide

C22H21N3O2 — CID 5236654

IUPAC2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N3O2/c1-15-20(19-5-3-4-6-21(19)25-15)13-17(14-23)22(26)24-12-11-16-7-9-18(27-2)10-8-16/h3-10,13,25H,11-12H2,1-2H3,(H,24,26)
InChIKeyVFEGZQVILGQXKR-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.75
Rot. Bonds6

About 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide

2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide (PubChem CID 5236654) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
PubChem CID5236654
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N3O2/c1-15-20(19-5-3-4-6-21(19)25-15)13-17(14-23)22(26)24-12-11-16-7-9-18(27-2)10-8-16/h3-10,13,25H,11-12H2,1-2H3,(H,24,26)
InChIKeyVFEGZQVILGQXKR-UHFFFAOYSA-N
XLogP3.75
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 7275678
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2876550
(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 841501
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 110702529
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838994
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide (CID 5236654) is 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide is COc1ccc(CCNC(=O)C(C#N)=Cc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide?
The InChIKey is VFEGZQVILGQXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15-20(19-5-3-4-6-21(19)25-15)13-17(14-23)22(26)24-12-11-16-7-9-18(27-2)10-8-16/h3-10,13,25H,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide?
2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 5236654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).