3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid

C14H15NO5 — CID 22163900

IUPAC3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(C(C)CC(=O)O)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C14H15NO5/c1-7(5-11(16)17)12-9-4-3-8(20-2)6-10(9)15-13(12)14(18)19/h3-4,6-7,15H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLYPAOLYFZZNKHB-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.45
Rot. Bonds5

About 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid

3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid (PubChem CID 22163900) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid
PubChem CID22163900
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(C(C)CC(=O)O)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C14H15NO5/c1-7(5-11(16)17)12-9-4-3-8(20-2)6-10(9)15-13(12)14(18)19/h3-4,6-7,15H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLYPAOLYFZZNKHB-UHFFFAOYSA-N
XLogP2.45
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-[1-(methylcarbamoylamino)propan-2-yl]-1H-indole-2-carboxylic acid
CID 118071490
6-methoxy-3-methyl-N-(1-phenylethyl)-1H-indole-2-carboxamide
CID 113205404
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
3-amino-6-methoxy-1H-indole-2-carbohydrazide;hydrochloride
CID 112756295
6-methoxy-3-methyl-N-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
CID 113205504
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984
3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208750
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205411
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
methyl 6-methoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3772154
3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208728

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid (CID 22163900) is 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid is COc1ccc2c(C(C)CC(=O)O)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is LYPAOLYFZZNKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-7(5-11(16)17)12-9-4-3-8(20-2)6-10(9)15-13(12)14(18)19/h3-4,6-7,15H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid?
3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxypropan-2-yl)-6-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22163900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).