(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid

C11H11NO4 — CID 11666053

IUPAC(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESO=C(O)C[C@H]1c2ccccc2N[C@@H]1C(=O)O
InChIInChI=1S/C11H11NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,7,10,12H,5H2,(H,13,14)(H,15,16)/t7-,10-/m0/s1
InChIKeyFFPJQARWXLFYCO-XVKPBYJWSA-N
MW221.21 g/mol
LogP1.12
Rot. Bonds3

About (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid

(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid (PubChem CID 11666053) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
PubChem CID11666053
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESO=C(O)C[C@H]1c2ccccc2N[C@@H]1C(=O)O
InChIInChI=1S/C11H11NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,7,10,12H,5H2,(H,13,14)(H,15,16)/t7-,10-/m0/s1
InChIKeyFFPJQARWXLFYCO-XVKPBYJWSA-N
XLogP1.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-phenyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 19348216
3-(trifluoromethoxy)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 174765779
(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6542292
(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 11173512
(2S,3S)-3-phenyl-2,3-dihydro-1H-indole-2-carboxamide
CID 100944790
(2S,3S,4R)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 14729241
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
2-(2,3-dihydro-1,3-benzothiazol-2-yl)acetic acid
CID 154116351
2-(9H-xanthen-9-yl)acetic acid
CID 834662
(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 95566944
2-(3-hydroxy-1,2-dihydrobenzimidazol-2-yl)acetic acid
CID 70534132
3-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 79337694

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid (CID 11666053) is (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid is O=C(O)C[C@H]1c2ccccc2N[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid?
The InChIKey is FFPJQARWXLFYCO-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H11NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,7,10,12H,5H2,(H,13,14)(H,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid?
(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11666053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).