3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid

C12H11NO6 — CID 170824785

IUPAC3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(O)C(O)C(=O)O
InChIInChI=1S/C12H11NO6/c14-9(10(15)12(18)19)7-5-3-1-2-4-6(5)13-8(7)11(16)17/h1-4,9-10,13-15H,(H,16,17)(H,18,19)
InChIKeyNNBMBNMFTXXFDD-UHFFFAOYSA-N
MW265.22 g/mol
LogP0.34
Rot. Bonds4

About 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid

3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid (PubChem CID 170824785) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
PubChem CID170824785
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(O)C(O)C(=O)O
InChIInChI=1S/C12H11NO6/c14-9(10(15)12(18)19)7-5-3-1-2-4-6(5)13-8(7)11(16)17/h1-4,9-10,13-15H,(H,16,17)(H,18,19)
InChIKeyNNBMBNMFTXXFDD-UHFFFAOYSA-N
XLogP0.34
TPSA130.85 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
CID 171864883
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
9H-carbazole;carbonic acid
CID 67577328
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
benzoic acid;9H-carbazole
CID 162147282
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
CID 171887462
3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
CID 141443391
3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 69007562
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid (CID 170824785) is 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1C(O)C(O)C(=O)O.
What is the InChIKey of 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
The InChIKey is NNBMBNMFTXXFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c14-9(10(15)12(18)19)7-5-3-1-2-4-6(5)13-8(7)11(16)17/h1-4,9-10,13-15H,(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170824785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).