(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid

C16H17NO7 — CID 101496637

IUPAC(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO7/c18-6-10(19)13(20)14-11(12(15(21)22)16(23)24-14)8-5-17-9-4-2-1-3-7(8)9/h1-5,10-14,17-20H,6H2,(H,21,22)/t10-,11+,12-,13-,14-/m0/s1
InChIKeyOVMPXJBEOJWOIY-NDKCEZKHSA-N
MW335.31 g/mol
LogP-0.41
Rot. Bonds5

About (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid

(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid (PubChem CID 101496637) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid
PubChem CID101496637
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO7/c18-6-10(19)13(20)14-11(12(15(21)22)16(23)24-14)8-5-17-9-4-2-1-3-7(8)9/h1-5,10-14,17-20H,6H2,(H,21,22)/t10-,11+,12-,13-,14-/m0/s1
InChIKeyOVMPXJBEOJWOIY-NDKCEZKHSA-N
XLogP-0.41
TPSA140.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
N-(2-hydroxy-1-phenylethyl)-1H-indole-3-carboxamide
CID 63182576
(5R)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484827
(5S)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484828
(2R,3S,4S)-5,5-bis(1H-indol-3-yl)pentane-1,2,3,4-tetrol
CID 73349379
(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione
CID 102137641
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
(2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid
CID 174649579
bis(2-methoxyethyl) 4-(1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4155014
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 79252594
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
N-(1-hydroxy-4-methylpentan-2-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 61246049

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid?
The IUPAC name of (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid (CID 101496637) is (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid?
The canonical SMILES for (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid is O=C(O)[C@H]1C(=O)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid?
The InChIKey is OVMPXJBEOJWOIY-NDKCEZKHSA-N. The full InChI is InChI=1S/C16H17NO7/c18-6-10(19)13(20)14-11(12(15(21)22)16(23)24-14)8-5-17-9-4-2-1-3-7(8)9/h1-5,10-14,17-20H,6H2,(H,21,22)/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid?
(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of -0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 101496637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).