2-(3-methoxycarbonylindol-1-yl)acetic acid

C12H11NO4 — CID 4962452

IUPAC2-(3-methoxycarbonylindol-1-yl)acetic acid
SMILESCOC(=O)c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C12H11NO4/c1-17-12(16)9-6-13(7-11(14)15)10-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,15)
InChIKeyRVDJXYPBINWDMV-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.51
Rot. Bonds3

About 2-(3-methoxycarbonylindol-1-yl)acetic acid

2-(3-methoxycarbonylindol-1-yl)acetic acid (PubChem CID 4962452) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(3-methoxycarbonylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonylindol-1-yl)acetic acid
PubChem CID4962452
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(3-methoxycarbonylindol-1-yl)acetic acid
SMILESCOC(=O)c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C12H11NO4/c1-17-12(16)9-6-13(7-11(14)15)10-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,15)
InChIKeyRVDJXYPBINWDMV-UHFFFAOYSA-N
XLogP1.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-methoxycarbonylindol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-3-carboxylate
CID 645611
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]indole-3-carboxylate
CID 848129
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
methyl 1-[2-(7-methoxynaphthalen-2-yl)oxy-2-oxoethyl]indole-3-carboxylate
CID 36660893
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonylindol-1-yl)acetic acid?
The IUPAC name of 2-(3-methoxycarbonylindol-1-yl)acetic acid (CID 4962452) is 2-(3-methoxycarbonylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxycarbonylindol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methoxycarbonylindol-1-yl)acetic acid is COC(=O)c1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-(3-methoxycarbonylindol-1-yl)acetic acid?
The InChIKey is RVDJXYPBINWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-12(16)9-6-13(7-11(14)15)10-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-(3-methoxycarbonylindol-1-yl)acetic acid?
2-(3-methoxycarbonylindol-1-yl)acetic acid has a molecular weight of 233.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonylindol-1-yl)acetic acid is sourced from PubChem (CID 4962452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).