2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone

C22H22F3N3O2 — CID 142088238

IUPAC2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
SMILESCc1c(NC(O)C(=O)c2c3n(c4ccccc24)CCNCC3)cccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-13-15(22(23,24)25)6-4-7-16(13)27-21(30)20(29)19-14-5-2-3-8-17(14)28-12-11-26-10-9-18(19)28/h2-8,21,26-27,30H,9-12H2,1H3
InChIKeyVEZPEGHLOIYETA-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.73
Rot. Bonds4

About 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone

2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone (PubChem CID 142088238) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
PubChem CID142088238
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
SMILESCc1c(NC(O)C(=O)c2c3n(c4ccccc24)CCNCC3)cccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-13-15(22(23,24)25)6-4-7-16(13)27-21(30)20(29)19-14-5-2-3-8-17(14)28-12-11-26-10-9-18(19)28/h2-8,21,26-27,30H,9-12H2,1H3
InChIKeyVEZPEGHLOIYETA-UHFFFAOYSA-N
XLogP3.73
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone 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 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The IUPAC name of 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone (CID 142088238) is 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone.
What is the SMILES notation for 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The canonical SMILES for 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone is Cc1c(NC(O)C(=O)c2c3n(c4ccccc24)CCNCC3)cccc1C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The InChIKey is VEZPEGHLOIYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-15(22(23,24)25)6-4-7-16(13)27-21(30)20(29)19-14-5-2-3-8-17(14)28-12-11-26-10-9-18(19)28/h2-8,21,26-27,30H,9-12H2,1H3.
What are the key properties of 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone has a molecular weight of 417.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone is sourced from PubChem (CID 142088238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).