methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate

C13H14N2O3 — CID 54262661

IUPACmethyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(C)ccc(C)c2c1CN=O
InChIInChI=1S/C13H14N2O3/c1-7-4-5-8(2)11-10(7)9(6-14-17)12(15-11)13(16)18-3/h4-5,15H,6H2,1-3H3
InChIKeyREPFCIWBZUUPIT-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.84
Rot. Bonds3

About methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate

methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate (PubChem CID 54262661) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate
PubChem CID54262661
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(C)ccc(C)c2c1CN=O
InChIInChI=1S/C13H14N2O3/c1-7-4-5-8(2)11-10(7)9(6-14-17)12(15-11)13(16)18-3/h4-5,15H,6H2,1-3H3
InChIKeyREPFCIWBZUUPIT-UHFFFAOYSA-N
XLogP2.84
TPSA71.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-acetamido-4,7-dimethyl-1H-indole-2-carboxylate
CID 54254134
3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 54301666
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
3,4,7-trimethyl-1H-indole-2-carboxylate
CID 7219762
N-ethyl-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanamine
CID 82495305
3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 84626563
dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
CID 3573953
methyl 5-methoxy-8-methyl-4-oxo-1H-quinoline-2-carboxylate
CID 114252907
methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
CID 130049659
4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
CID 84626604
methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
CID 13152807
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204

Frequently Asked Questions

What is the IUPAC name of methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate (CID 54262661) is methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2c(C)ccc(C)c2c1CN=O.
What is the InChIKey of methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate?
The InChIKey is REPFCIWBZUUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-4-5-8(2)11-10(7)9(6-14-17)12(15-11)13(16)18-3/h4-5,15H,6H2,1-3H3.
What are the key properties of methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate?
methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 54262661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).