(9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one

C12H13NO2 — CID 101268854

IUPAC(9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one
SMILESO=C1CC[C@H](O)[C@H]2Cc3ccccc3N12
InChIInChI=1S/C12H13NO2/c14-11-5-6-12(15)13-9-4-2-1-3-8(9)7-10(11)13/h1-4,10-11,14H,5-7H2/t10-,11+/m1/s1
InChIKeyDGTJVWJQTIBMGC-MNOVXSKESA-N
MW203.24 g/mol
LogP1.10
Rot. Bonds

About (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one

(9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one (PubChem CID 101268854) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name(9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one
PubChem CID101268854
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one
SMILESO=C1CC[C@H](O)[C@H]2Cc3ccccc3N12
InChIInChI=1S/C12H13NO2/c14-11-5-6-12(15)13-9-4-2-1-3-8(9)7-10(11)13/h1-4,10-11,14H,5-7H2/t10-,11+/m1/s1
InChIKeyDGTJVWJQTIBMGC-MNOVXSKESA-N
XLogP1.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one?
The IUPAC name of (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one (CID 101268854) is (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one.
What is the SMILES notation for (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one?
The canonical SMILES for (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one is O=C1CC[C@H](O)[C@H]2Cc3ccccc3N12.
What is the InChIKey of (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one?
The InChIKey is DGTJVWJQTIBMGC-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13NO2/c14-11-5-6-12(15)13-9-4-2-1-3-8(9)7-10(11)13/h1-4,10-11,14H,5-7H2/t10-,11+/m1/s1.
What are the key properties of (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one?
(9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one has a molecular weight of 203.24 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,9aR)-9-hydroxy-8,9,9a,10-tetrahydro-7H-pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 101268854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).