1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one

C23H38N2O — CID 70887418

IUPAC1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one
SMILESCCCCCCCCCC(=O)N1C2=CCC(C)C=C2C2CN(C)CCC21
InChIInChI=1S/C23H38N2O/c1-4-5-6-7-8-9-10-11-23(26)25-21-13-12-18(2)16-19(21)20-17-24(3)15-14-22(20)25/h13,16,18,20,22H,4-12,14-15,17H2,1-3H3
InChIKeyDPMOPNNTCLJWJQ-UHFFFAOYSA-N
MW358.57 g/mol
LogP5.14
Rot. Bonds8

About 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one

1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one (PubChem CID 70887418) has the molecular formula C23H38N2O and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one
PubChem CID70887418
Molecular FormulaC23H38N2O
Molecular Weight358.57 g/mol
Exact Mass358.30
IUPAC Name1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one
SMILESCCCCCCCCCC(=O)N1C2=CCC(C)C=C2C2CN(C)CCC21
InChIInChI=1S/C23H38N2O/c1-4-5-6-7-8-9-10-11-23(26)25-21-13-12-18(2)16-19(21)20-17-24(3)15-14-22(20)25/h13,16,18,20,22H,4-12,14-15,17H2,1-3H3
InChIKeyDPMOPNNTCLJWJQ-UHFFFAOYSA-N
XLogP5.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one (CID 70887418) is 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one is CCCCCCCCCC(=O)N1C2=CCC(C)C=C2C2CN(C)CCC21.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one?
The InChIKey is DPMOPNNTCLJWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O/c1-4-5-6-7-8-9-10-11-23(26)25-21-13-12-18(2)16-19(21)20-17-24(3)15-14-22(20)25/h13,16,18,20,22H,4-12,14-15,17H2,1-3H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one?
1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one has a molecular weight of 358.57 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,7,8,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)decan-1-one is sourced from PubChem (CID 70887418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).