methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate

C19H16N2O5 — CID 91690783

IUPACmethyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C19H16N2O5/c1-11-8-9-13(10-16(11)21(24)25)18(22)20-12(2)17(19(23)26-3)14-6-4-5-7-15(14)20/h4-10H,1-3H3
InChIKeyDBPFAHUQVSDMFU-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate

methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate (PubChem CID 91690783) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
PubChem CID91690783
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C19H16N2O5/c1-11-8-9-13(10-16(11)21(24)25)18(22)20-12(2)17(19(23)26-3)14-6-4-5-7-15(14)20/h4-10H,1-3H3
InChIKeyDBPFAHUQVSDMFU-UHFFFAOYSA-N
XLogP3.64
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690800
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690839
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18226360
ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 123940802
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid
CID 91690715
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(3,4-dichlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690481
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885
ethane;4-methyl-3-nitrobenzamide
CID 143806264
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate (CID 91690783) is methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate is COC(=O)c1c(C)n(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate?
The InChIKey is DBPFAHUQVSDMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-8-9-13(10-16(11)21(24)25)18(22)20-12(2)17(19(23)26-3)14-6-4-5-7-15(14)20/h4-10H,1-3H3.
What are the key properties of methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate?
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate is sourced from PubChem (CID 91690783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).