(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid

C21H22N2O4 — CID 135204575

IUPAC(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCc2c(-c3ccccc3)cc(CO)cc21
InChIInChI=1S/C21H22N2O4/c24-13-14-11-17(15-5-2-1-3-6-15)16-8-10-22(19(16)12-14)20(25)18-7-4-9-23(18)21(26)27/h1-3,5-6,11-12,18,24H,4,7-10,13H2,(H,26,27)/t18-/m0/s1
InChIKeyBCWOMARYNABEGJ-SFHVURJKSA-N
MW366.42 g/mol
LogP2.88
Rot. Bonds3

About (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 135204575) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID135204575
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCc2c(-c3ccccc3)cc(CO)cc21
InChIInChI=1S/C21H22N2O4/c24-13-14-11-17(15-5-2-1-3-6-15)16-8-10-22(19(16)12-14)20(25)18-7-4-9-23(18)21(26)27/h1-3,5-6,11-12,18,24H,4,7-10,13H2,(H,26,27)/t18-/m0/s1
InChIKeyBCWOMARYNABEGJ-SFHVURJKSA-N
XLogP2.88
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 140885141
2-[4-(5-cyano-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 135205672
(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid
CID 135205275
(4-phenyl-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 174895867
[(2S)-2-(4-chloro-2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 97079067
(5S)-5-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 129398640
(4-phenyl-2,3-dihydroindol-1-yl)-[(3S)-pyrrolidin-3-yl]methanone
CID 174921124
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
1-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 87023568
tert-butyl 2-(4-pyridin-2-yl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 175217445
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164610615
(1-benzoylpiperidin-2-yl)-(2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)methanone
CID 136516324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 135204575) is (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCCN1C(=O)O)N1CCc2c(-c3ccccc3)cc(CO)cc21.
What is the InChIKey of (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BCWOMARYNABEGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-13-14-11-17(15-5-2-1-3-6-15)16-8-10-22(19(16)12-14)20(25)18-7-4-9-23(18)21(26)27/h1-3,5-6,11-12,18,24H,4,7-10,13H2,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(hydroxymethyl)-4-phenyl-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135204575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).