(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid

C14H12N2O3 — CID 163185799

IUPAC(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILESO=C(O)[C@@H](O)Cc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C14H12N2O3/c17-12(14(18)19)7-11-13-9(5-6-15-11)8-3-1-2-4-10(8)16-13/h1-6,12,16-17H,7H2,(H,18,19)/t12-/m0/s1
InChIKeyQQUITTBBRZDIEE-LBPRGKRZSA-N
MW256.26 g/mol
LogP1.70
Rot. Bonds3

About (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid

(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid (PubChem CID 163185799) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
PubChem CID163185799
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILESO=C(O)[C@@H](O)Cc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C14H12N2O3/c17-12(14(18)19)7-11-13-9(5-6-15-11)8-3-1-2-4-10(8)16-13/h1-6,12,16-17H,7H2,(H,18,19)/t12-/m0/s1
InChIKeyQQUITTBBRZDIEE-LBPRGKRZSA-N
XLogP1.70
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763
1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175324734
(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
CID 15286683
1-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175008340
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
CID 10914249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid (CID 163185799) is (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid is O=C(O)[C@@H](O)Cc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
The InChIKey is QQUITTBBRZDIEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-12(14(18)19)7-11-13-9(5-6-15-11)8-3-1-2-4-10(8)16-13/h1-6,12,16-17H,7H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid?
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid is sourced from PubChem (CID 163185799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).