1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C14H12N2O3 — CID 11242284

IUPAC1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@H](O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C14H12N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-7,15,17H,1H3,(H,18,19)/t7-/m0/s1
InChIKeyBWIXNBSQYZAAFZ-ZETCQYMHSA-N
MW256.26 g/mol
LogP2.47
Rot. Bonds2

About 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 11242284) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID11242284
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@H](O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C14H12N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-7,15,17H,1H3,(H,18,19)/t7-/m0/s1
InChIKeyBWIXNBSQYZAAFZ-ZETCQYMHSA-N
XLogP2.47
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 11242284) is 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is C[C@H](O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is BWIXNBSQYZAAFZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-7,15,17H,1H3,(H,18,19)/t7-/m0/s1.
What are the key properties of 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 11242284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).