methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate

C18H13ClN2O5 — CID 91690839

IUPACmethyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc12
InChIInChI=1S/C18H13ClN2O5/c1-10-16(18(23)26-2)13-5-3-4-6-15(13)20(10)17(22)12-8-7-11(21(24)25)9-14(12)19/h3-9H,1-2H3
InChIKeyAVNOWGJTLSQISL-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.99
Rot. Bonds3

About methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate

methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate (PubChem CID 91690839) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
PubChem CID91690839
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Namemethyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc12
InChIInChI=1S/C18H13ClN2O5/c1-10-16(18(23)26-2)13-5-3-4-6-15(13)20(10)17(22)12-8-7-11(21(24)25)9-14(12)19/h3-9H,1-2H3
InChIKeyAVNOWGJTLSQISL-UHFFFAOYSA-N
XLogP3.99
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.99
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

1-(2-chloro-5-nitrobenzoyl)-2-methylindole-3-carbohydrazide
CID 91690777
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
CID 91690783
methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690800
2-methyl-1-[5-(3-nitrophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817526
2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817553
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate
CID 99968904
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
CID 166430610
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate (CID 91690839) is methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc12.
What is the InChIKey of methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate?
The InChIKey is AVNOWGJTLSQISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-10-16(18(23)26-2)13-5-3-4-6-15(13)20(10)17(22)12-8-7-11(21(24)25)9-14(12)19/h3-9H,1-2H3.
What are the key properties of methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate?
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate has a molecular weight of 372.76 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate is sourced from PubChem (CID 91690839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).