(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate

C18H16N2O4 — CID 46663566

IUPAC(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OCc3ccccc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C18H16N2O4/c1-11-7-12(2)14-9-16(19-15(14)8-11)18(21)24-10-13-5-3-4-6-17(13)20(22)23/h3-9,19H,10H2,1-2H3
InChIKeyIWAAHQSGLDQJEB-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.05
Rot. Bonds4

About (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate

(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 46663566) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID46663566
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OCc3ccccc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C18H16N2O4/c1-11-7-12(2)14-9-16(19-15(14)8-11)18(21)24-10-13-5-3-4-6-17(13)20(22)23/h3-9,19H,10H2,1-2H3
InChIKeyIWAAHQSGLDQJEB-UHFFFAOYSA-N
XLogP4.05
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46544929
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882458
ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
CID 165179878
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate (CID 46663566) is (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate is Cc1cc(C)c2cc(C(=O)OCc3ccccc3[N+](=O)[O-])[nH]c2c1.
What is the InChIKey of (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is IWAAHQSGLDQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-7-12(2)14-9-16(19-15(14)8-11)18(21)24-10-13-5-3-4-6-17(13)20(22)23/h3-9,19H,10H2,1-2H3.
What are the key properties of (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate?
(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 46663566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).