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

C13H14N2O4 — CID 11277005

IUPACmethyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(CC[N+](=O)[O-])cn2C
InChIInChI=1S/C13H14N2O4/c1-14-8-9(6-7-15(17)18)12-10(13(16)19-2)4-3-5-11(12)14/h3-5,8H,6-7H2,1-2H3
InChIKeyAFQWYRHICBIJGP-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.78
Rot. Bonds4

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

methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate (PubChem CID 11277005) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate
PubChem CID11277005
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(CC[N+](=O)[O-])cn2C
InChIInChI=1S/C13H14N2O4/c1-14-8-9(6-7-15(17)18)12-10(13(16)19-2)4-3-5-11(12)14/h3-5,8H,6-7H2,1-2H3
InChIKeyAFQWYRHICBIJGP-UHFFFAOYSA-N
XLogP1.78
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 126574372
methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
CID 154753090
1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
CID 117171603
methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
CID 19734234
2-(4-methoxy-1-methylindol-3-yl)acetic acid
CID 82278588
1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
CID 66772104
methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
CID 139692050
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543
dimethyl 3-(methoxymethyl)-6-methylpyrrolo[3,2-e]indole-1,8-dicarboxylate
CID 101274681
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate?
The IUPAC name of methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate (CID 11277005) is methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate?
The canonical SMILES for methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate is COC(=O)c1cccc2c1c(CC[N+](=O)[O-])cn2C.
What is the InChIKey of methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate?
The InChIKey is AFQWYRHICBIJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-8-9(6-7-15(17)18)12-10(13(16)19-2)4-3-5-11(12)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate?
methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate is sourced from PubChem (CID 11277005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).