2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C17H23N3O4 — CID 129346397

IUPAC2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(CC(=O)N2CCc3ccccc32)C[C@H]1O
InChIInChI=1S/C17H23N3O4/c1-18(11-17(23)24)14-8-19(9-15(14)21)10-16(22)20-7-6-12-4-2-3-5-13(12)20/h2-5,14-15,21H,6-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyRORWCUATZHVIRN-LSDHHAIUSA-N
MW333.39 g/mol
LogP-0.36
Rot. Bonds5

About 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129346397) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129346397
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(CC(=O)N2CCc3ccccc32)C[C@H]1O
InChIInChI=1S/C17H23N3O4/c1-18(11-17(23)24)14-8-19(9-15(14)21)10-16(22)20-7-6-12-4-2-3-5-13(12)20/h2-5,14-15,21H,6-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyRORWCUATZHVIRN-LSDHHAIUSA-N
XLogP-0.36
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346396
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
1-(2,3-dihydroindol-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78790849
1-(2,3-dihydroindol-1-yl)-2-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]ethanone
CID 163306632
1-(2,3-dihydroindol-1-yl)-2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]ethanone
CID 99778930
1-(2,3-dihydroindol-1-yl)-2-[(2S,6R)-4-hydroxy-2,6-dimethylpiperidin-1-yl]ethanone
CID 99778929
1-(2,3-dihydroindol-1-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 171326862
1-(2,3-dihydroindol-1-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 55064419
2-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119905160
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119933655
3-(2,3-dihydroindol-1-yl)-N-methyl-3-oxo-N-phenylpropanamide
CID 108953153
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 119134857

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129346397) is 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H]1CN(CC(=O)N2CCc3ccccc32)C[C@H]1O.
What is the InChIKey of 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is RORWCUATZHVIRN-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-18(11-17(23)24)14-8-19(9-15(14)21)10-16(22)20-7-6-12-4-2-3-5-13(12)20/h2-5,14-15,21H,6-11H2,1H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 333.39 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129346397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).