2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol

C13H14N2O — CID 162927168

IUPAC2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol
SMILESOCCC1=NC=C[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C13H14N2O/c16-8-6-12-13-10(5-7-14-12)9-3-1-2-4-11(9)15-13/h1-5,7,10,13,15-16H,6,8H2/t10-,13+/m0/s1
InChIKeyUWNSNYRZIMSDHY-GXFFZTMASA-N
MW214.27 g/mol
LogP1.91
Rot. Bonds2

About 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol

2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol (PubChem CID 162927168) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol.

Molecular Properties

Compound Name2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol
PubChem CID162927168
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol
SMILESOCCC1=NC=C[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C13H14N2O/c16-8-6-12-13-10(5-7-14-12)9-3-1-2-4-11(9)15-13/h1-5,7,10,13,15-16H,6,8H2/t10-,13+/m0/s1
InChIKeyUWNSNYRZIMSDHY-GXFFZTMASA-N
XLogP1.91
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol?
The IUPAC name of 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol (CID 162927168) is 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol.
What is the SMILES notation for 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol?
The canonical SMILES for 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol is OCCC1=NC=C[C@H]2c3ccccc3N[C@@H]12.
What is the InChIKey of 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol?
The InChIKey is UWNSNYRZIMSDHY-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14N2O/c16-8-6-12-13-10(5-7-14-12)9-3-1-2-4-11(9)15-13/h1-5,7,10,13,15-16H,6,8H2/t10-,13+/m0/s1.
What are the key properties of 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol?
2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol has a molecular weight of 214.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]ethanol is sourced from PubChem (CID 162927168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).