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

C22H20N2O3 — CID 6213625

IUPAC(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCOc1cccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)c1OC
InChIInChI=1S/C22H20N2O3/c1-4-27-19-11-7-8-15(22(19)26-3)12-16(13-23)21(25)20-14(2)24-18-10-6-5-9-17(18)20/h5-12,24H,4H2,1-3H3/b16-12+
InChIKeyAUAHZQWOXMMZRP-FOWTUZBSSA-N
MW360.41 g/mol
LogP4.67
Rot. Bonds6

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

(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 6213625) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID6213625
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCOc1cccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)c1OC
InChIInChI=1S/C22H20N2O3/c1-4-27-19-11-7-8-15(22(19)26-3)12-16(13-23)21(25)20-14(2)24-18-10-6-5-9-17(18)20/h5-12,24H,4H2,1-3H3/b16-12+
InChIKeyAUAHZQWOXMMZRP-FOWTUZBSSA-N
XLogP4.67
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7481269
(Z)-3-(2-chlorophenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766169
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
2-(2-methyl-1H-indole-3-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 3884796
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6061686
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3279362

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 6213625) is (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is CCOc1cccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)c1OC.
What is the InChIKey of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is AUAHZQWOXMMZRP-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-4-27-19-11-7-8-15(22(19)26-3)12-16(13-23)21(25)20-14(2)24-18-10-6-5-9-17(18)20/h5-12,24H,4H2,1-3H3/b16-12+.
What are the key properties of (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 360.41 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6213625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).