3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid

C13H13NO4 — CID 54301666

IUPAC3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCOC(=O)c1c(C(=O)O)[nH]c2c(C)ccc(C)c12
InChIInChI=1S/C13H13NO4/c1-6-4-5-7(2)10-8(6)9(13(17)18-3)11(14-10)12(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeySEQKTAPCKYRSMS-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.27
Rot. Bonds2

About 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid

3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid (PubChem CID 54301666) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
PubChem CID54301666
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCOC(=O)c1c(C(=O)O)[nH]c2c(C)ccc(C)c12
InChIInChI=1S/C13H13NO4/c1-6-4-5-7(2)10-8(6)9(13(17)18-3)11(14-10)12(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeySEQKTAPCKYRSMS-UHFFFAOYSA-N
XLogP2.27
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 84626563
methyl 3-acetamido-4,7-dimethyl-1H-indole-2-carboxylate
CID 54254134
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 4,7-dimethyl-3-(nitrosomethyl)-1H-indole-2-carboxylate
CID 54262661
4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
CID 84626604
3,4,7-trimethyl-1H-indole-2-carboxylate
CID 7219762
3,6,7-trimethyl-1H-indole-2-carboxylic acid
CID 21239696
7-hydroxy-2,4-dimethyl-1H-indole-3-carboxylic acid
CID 105457119
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
CID 70300022

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid (CID 54301666) is 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid is COC(=O)c1c(C(=O)O)[nH]c2c(C)ccc(C)c12.
What is the InChIKey of 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
The InChIKey is SEQKTAPCKYRSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-6-4-5-7(2)10-8(6)9(13(17)18-3)11(14-10)12(15)16/h4-5,14H,1-3H3,(H,15,16).
What are the key properties of 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid?
3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54301666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).