1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one

C20H23F3N4O — CID 164639196

IUPAC1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CC(n1cccn1)C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-13-4-5-16-14(10-13)15-12-25(2)9-6-17(15)27(16)19(28)11-18(20(21,22)23)26-8-3-7-24-26/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17+,18?/m1/s1
InChIKeyFNYCITXKMBVZCT-OEQNEYKNSA-N
MW392.43 g/mol
LogP3.52
Rot. Bonds3

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

1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one (PubChem CID 164639196) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
PubChem CID164639196
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CC(n1cccn1)C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-13-4-5-16-14(10-13)15-12-25(2)9-6-17(15)27(16)19(28)11-18(20(21,22)23)26-8-3-7-24-26/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17+,18?/m1/s1
InChIKeyFNYCITXKMBVZCT-OEQNEYKNSA-N
XLogP3.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one (CID 164639196) is 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CC(n1cccn1)C(F)(F)F.
What is the InChIKey of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
The InChIKey is FNYCITXKMBVZCT-OEQNEYKNSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-13-4-5-16-14(10-13)15-12-25(2)9-6-17(15)27(16)19(28)11-18(20(21,22)23)26-8-3-7-24-26/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17+,18?/m1/s1.
What are the key properties of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one has a molecular weight of 392.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 164639196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).