2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile

C15H16N2O2 — CID 44516168

IUPAC2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile
SMILESC[C@]1(O)CCC(=O)N2c3ccccc3[C@@H](CC#N)[C@@H]21
InChIInChI=1S/C15H16N2O2/c1-15(19)8-6-13(18)17-12-5-3-2-4-10(12)11(7-9-16)14(15)17/h2-5,11,14,19H,6-8H2,1H3/t11-,14-,15+/m1/s1
InChIKeyDGEUJQCEVKCBSJ-DFBGVHRSSA-N
MW256.30 g/mol
LogP1.94
Rot. Bonds1

About 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile

2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile (PubChem CID 44516168) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile.

Molecular Properties

Compound Name2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile
PubChem CID44516168
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile
SMILESC[C@]1(O)CCC(=O)N2c3ccccc3[C@@H](CC#N)[C@@H]21
InChIInChI=1S/C15H16N2O2/c1-15(19)8-6-13(18)17-12-5-3-2-4-10(12)11(7-9-16)14(15)17/h2-5,11,14,19H,6-8H2,1H3/t11-,14-,15+/m1/s1
InChIKeyDGEUJQCEVKCBSJ-DFBGVHRSSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile?
The IUPAC name of 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile (CID 44516168) is 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile.
What is the SMILES notation for 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile?
The canonical SMILES for 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile is C[C@]1(O)CCC(=O)N2c3ccccc3[C@@H](CC#N)[C@@H]21.
What is the InChIKey of 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile?
The InChIKey is DGEUJQCEVKCBSJ-DFBGVHRSSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-15(19)8-6-13(18)17-12-5-3-2-4-10(12)11(7-9-16)14(15)17/h2-5,11,14,19H,6-8H2,1H3/t11-,14-,15+/m1/s1.
What are the key properties of 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile?
2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile has a molecular weight of 256.30 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile is sourced from PubChem (CID 44516168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).