3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C20H16N2O2 — CID 4827524

IUPAC3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C20H16N2O2/c1-13-19(17-8-3-4-9-18(17)22-13)20(23)15(12-21)10-14-6-5-7-16(11-14)24-2/h3-11,22H,1-2H3
InChIKeyYSKZYTZFYCGDOT-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.27
Rot. Bonds4

About 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 4827524) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID4827524
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C20H16N2O2/c1-13-19(17-8-3-4-9-18(17)22-13)20(23)15(12-21)10-14-6-5-7-16(11-14)24-2/h3-11,22H,1-2H3
InChIKeyYSKZYTZFYCGDOT-UHFFFAOYSA-N
XLogP4.27
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
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

(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
[4-[2-cyano-3-(2-methyl-1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3370595
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3902050
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7481269
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3279362
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6213625
(Z)-3-(2-chlorophenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766169
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766365

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 4827524) is 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is COc1cccc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is YSKZYTZFYCGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-13-19(17-8-3-4-9-18(17)22-13)20(23)15(12-21)10-14-6-5-7-16(11-14)24-2/h3-11,22H,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 316.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4827524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).