2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

C21H18N2O3 — CID 60584722

IUPAC2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCOc1cc(C(=O)C(C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1C
InChIInChI=1S/C21H18N2O3/c1-12-8-9-14(10-18(12)26-3)20(24)16(11-22)21(25)19-13(2)23-17-7-5-4-6-15(17)19/h4-10,16,23H,1-3H3
InChIKeyPRRYDBWELSVOSM-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds5

About 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (PubChem CID 60584722) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
PubChem CID60584722
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCOc1cc(C(=O)C(C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1C
InChIInChI=1S/C21H18N2O3/c1-12-8-9-14(10-18(12)26-3)20(24)16(11-22)21(25)19-13(2)23-17-7-5-4-6-15(17)19/h4-10,16,23H,1-3H3
InChIKeyPRRYDBWELSVOSM-UHFFFAOYSA-N
XLogP4.00
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile
CID 98448713
(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 15104433
(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 98449853
2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile
CID 51089926
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902864
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362881
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 51085287
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534992
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534994

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (CID 60584722) is 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is COc1cc(C(=O)C(C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The InChIKey is PRRYDBWELSVOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-12-8-9-14(10-18(12)26-3)20(24)16(11-22)21(25)19-13(2)23-17-7-5-4-6-15(17)19/h4-10,16,23H,1-3H3.
What are the key properties of 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile has a molecular weight of 346.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 60584722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).