2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid

C12H11NO5 — CID 134812921

IUPAC2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1[nH]c2cccc(O)c2c1CC(=O)O
InChIInChI=1S/C12H11NO5/c14-9-3-1-2-7-12(9)6(4-10(15)16)8(13-7)5-11(17)18/h1-3,13-14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyWSAYCKCYSASKTG-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.13
Rot. Bonds4

About 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid

2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid (PubChem CID 134812921) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid
PubChem CID134812921
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1[nH]c2cccc(O)c2c1CC(=O)O
InChIInChI=1S/C12H11NO5/c14-9-3-1-2-7-12(9)6(4-10(15)16)8(13-7)5-11(17)18/h1-3,13-14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyWSAYCKCYSASKTG-UHFFFAOYSA-N
XLogP1.13
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichloro-1H-indol-2-yl)acetic acid
CID 67922081
2-(2-amino-2-oxoethyl)-4-hydroxy-1H-indole-3-carboxamide
CID 58280297
4-(3,4-dimethyl-1H-indol-2-yl)butanoic acid
CID 175063966
2-(3-formyl-1H-indol-2-yl)acetic acid
CID 14636516
2-(aminomethyl)-3-bromo-1H-indol-4-ol
CID 84702327
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
2-[5-chloro-3-(methoxymethyl)-4-phenyl-1H-indol-2-yl]acetic acid
CID 174474120
2-(2-iodo-1H-indol-3-yl)acetic acid
CID 22642492
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-[(4-hydroxy-2-methyl-1H-indole-3-carbonyl)-methylamino]acetic acid
CID 110835901
2-(8-hydroxy-2-methyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84696464
3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 70119892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid (CID 134812921) is 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid is O=C(O)Cc1[nH]c2cccc(O)c2c1CC(=O)O.
What is the InChIKey of 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid?
The InChIKey is WSAYCKCYSASKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-9-3-1-2-7-12(9)6(4-10(15)16)8(13-7)5-11(17)18/h1-3,13-14H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid?
2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid has a molecular weight of 249.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-4-hydroxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 134812921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).