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

C23H36N2O — CID 10366424

IUPAC1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
SMILESCCCCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@H]21
InChIInChI=1S/C23H36N2O/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/h12-13,16,20,22H,4-11,14-15,17H2,1-3H3/t20-,22-/m1/s1
InChIKeyDDPJQMPWGGYLRI-IFMALSPDSA-N
MW356.55 g/mol
LogP5.27
Rot. Bonds8

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

1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one (PubChem CID 10366424) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one.

Molecular Properties

Compound Name1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
PubChem CID10366424
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
SMILESCCCCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@H]21
InChIInChI=1S/C23H36N2O/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/h12-13,16,20,22H,4-11,14-15,17H2,1-3H3/t20-,22-/m1/s1
InChIKeyDDPJQMPWGGYLRI-IFMALSPDSA-N
XLogP5.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.27
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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Related Compounds

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
CID 102054842
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-piperidin-1-ylethanone
CID 3346113
1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one
CID 51724226
2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 4215797
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-morpholin-4-ylethanone
CID 51656410
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one?
The IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one (CID 10366424) is 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one.
What is the SMILES notation for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one?
The canonical SMILES for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one is CCCCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@H]21.
What is the InChIKey of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one?
The InChIKey is DDPJQMPWGGYLRI-IFMALSPDSA-N. The full InChI is InChI=1S/C23H36N2O/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/h12-13,16,20,22H,4-11,14-15,17H2,1-3H3/t20-,22-/m1/s1.
What are the key properties of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one?
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one has a molecular weight of 356.55 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one is sourced from PubChem (CID 10366424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).