(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C16H20N2O6 — CID 102303926

IUPAC(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(O)[C@@H](O)[C@H](O)CO)N1
InChIInChI=1S/C16H20N2O6/c19-6-11(20)14(21)15(22)13-12-8(5-10(18-13)16(23)24)7-3-1-2-4-9(7)17-12/h1-4,10-11,13-15,17-22H,5-6H2,(H,23,24)/t10-,11+,13-,14-,15?/m0/s1
InChIKeyUZQRKFVRIVGGRI-UGDUAMEYSA-N
MW336.34 g/mol
LogP-1.12
Rot. Bonds5

About (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 102303926) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID102303926
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(O)[C@@H](O)[C@H](O)CO)N1
InChIInChI=1S/C16H20N2O6/c19-6-11(20)14(21)15(22)13-12-8(5-10(18-13)16(23)24)7-3-1-2-4-9(7)17-12/h1-4,10-11,13-15,17-22H,5-6H2,(H,23,24)/t10-,11+,13-,14-,15?/m0/s1
InChIKeyUZQRKFVRIVGGRI-UGDUAMEYSA-N
XLogP-1.12
TPSA146.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 102303926) is (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(O)[C@@H](O)[C@H](O)CO)N1.
What is the InChIKey of (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is UZQRKFVRIVGGRI-UGDUAMEYSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-6-11(20)14(21)15(22)13-12-8(5-10(18-13)16(23)24)7-3-1-2-4-9(7)17-12/h1-4,10-11,13-15,17-22H,5-6H2,(H,23,24)/t10-,11+,13-,14-,15?/m0/s1.
What are the key properties of (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of -1.12, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 102303926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).