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

C12H12N2O — CID 162990083

IUPAC[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol
SMILESOCC1=NC=C[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C12H12N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,9,12,14-15H,7H2/t9-,12+/m0/s1
InChIKeyINDULJXZEHWXFH-JOYOIKCWSA-N
MW200.24 g/mol
LogP1.52
Rot. Bonds1

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

[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol (PubChem CID 162990083) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol.

Molecular Properties

Compound Name[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol
PubChem CID162990083
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol
SMILESOCC1=NC=C[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C12H12N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,9,12,14-15H,7H2/t9-,12+/m0/s1
InChIKeyINDULJXZEHWXFH-JOYOIKCWSA-N
XLogP1.52
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol?
The IUPAC name of [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol (CID 162990083) is [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol.
What is the SMILES notation for [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol?
The canonical SMILES for [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol is OCC1=NC=C[C@H]2c3ccccc3N[C@@H]12.
What is the InChIKey of [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol?
The InChIKey is INDULJXZEHWXFH-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H12N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,9,12,14-15H,7H2/t9-,12+/m0/s1.
What are the key properties of [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol?
[(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol has a molecular weight of 200.24 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aR)-9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-yl]methanol is sourced from PubChem (CID 162990083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).