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

C14H12N2O4 — CID 11173314

IUPAC1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1
InChIInChI=1S/C14H12N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,15,17-18H,6H2,(H,19,20)/t11-/m0/s1
InChIKeyPKSXEHHRROSXPR-NSHDSACASA-N
MW272.26 g/mol
LogP1.44
Rot. Bonds3

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

1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 11173314) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID11173314
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1
InChIInChI=1S/C14H12N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,15,17-18H,6H2,(H,19,20)/t11-/m0/s1
InChIKeyPKSXEHHRROSXPR-NSHDSACASA-N
XLogP1.44
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 11173314) is 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1.
What is the InChIKey of 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is PKSXEHHRROSXPR-NSHDSACASA-N. The full InChI is InChI=1S/C14H12N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,15,17-18H,6H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 11173314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).