(3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one

C17H22N2O — CID 101477753

IUPAC(3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one
SMILESCC(C)C[C@H]1C(=O)c2c(n(C)c3ccccc23)CN1C
InChIInChI=1S/C17H22N2O/c1-11(2)9-14-17(20)16-12-7-5-6-8-13(12)19(4)15(16)10-18(14)3/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyMOLHHUAVORCAIE-AWEZNQCLSA-N
MW270.38 g/mol
LogP3.22
Rot. Bonds2

About (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one

(3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one (PubChem CID 101477753) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one.

Molecular Properties

Compound Name(3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one
PubChem CID101477753
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one
SMILESCC(C)C[C@H]1C(=O)c2c(n(C)c3ccccc23)CN1C
InChIInChI=1S/C17H22N2O/c1-11(2)9-14-17(20)16-12-7-5-6-8-13(12)19(4)15(16)10-18(14)3/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyMOLHHUAVORCAIE-AWEZNQCLSA-N
XLogP3.22
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one?
The IUPAC name of (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one (CID 101477753) is (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one.
What is the SMILES notation for (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one?
The canonical SMILES for (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one is CC(C)C[C@H]1C(=O)c2c(n(C)c3ccccc23)CN1C.
What is the InChIKey of (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one?
The InChIKey is MOLHHUAVORCAIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11(2)9-14-17(20)16-12-7-5-6-8-13(12)19(4)15(16)10-18(14)3/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one?
(3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one has a molecular weight of 270.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,9-dimethyl-3-(2-methylpropyl)-1,3-dihydropyrido[3,4-b]indol-4-one is sourced from PubChem (CID 101477753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).