6-methoxycarbonyl-1H-indole-3-carboxylic acid

C11H9NO4 — CID 69186746

IUPAC6-methoxycarbonyl-1H-indole-3-carboxylic acid
SMILESCOC(=O)c1ccc2c(C(=O)O)c[nH]c2c1
InChIInChI=1S/C11H9NO4/c1-16-11(15)6-2-3-7-8(10(13)14)5-12-9(7)4-6/h2-5,12H,1H3,(H,13,14)
InChIKeyVEMJGKMUEQKYQD-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.65
Rot. Bonds2

About 6-methoxycarbonyl-1H-indole-3-carboxylic acid

6-methoxycarbonyl-1H-indole-3-carboxylic acid (PubChem CID 69186746) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 6-methoxycarbonyl-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-1H-indole-3-carboxylic acid
PubChem CID69186746
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name6-methoxycarbonyl-1H-indole-3-carboxylic acid
SMILESCOC(=O)c1ccc2c(C(=O)O)c[nH]c2c1
InChIInChI=1S/C11H9NO4/c1-16-11(15)6-2-3-7-8(10(13)14)5-12-9(7)4-6/h2-5,12H,1H3,(H,13,14)
InChIKeyVEMJGKMUEQKYQD-UHFFFAOYSA-N
XLogP1.65
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
methyl 3-undecanoyl-1H-indole-6-carboxylate
CID 12799952
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 131731077
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
CID 121230644
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-1H-indole-3-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-1H-indole-3-carboxylic acid (CID 69186746) is 6-methoxycarbonyl-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-1H-indole-3-carboxylic acid is COC(=O)c1ccc2c(C(=O)O)c[nH]c2c1.
What is the InChIKey of 6-methoxycarbonyl-1H-indole-3-carboxylic acid?
The InChIKey is VEMJGKMUEQKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-16-11(15)6-2-3-7-8(10(13)14)5-12-9(7)4-6/h2-5,12H,1H3,(H,13,14).
What are the key properties of 6-methoxycarbonyl-1H-indole-3-carboxylic acid?
6-methoxycarbonyl-1H-indole-3-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-1H-indole-3-carboxylic acid is sourced from PubChem (CID 69186746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).