1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol

C27H27FN2O — CID 143985577

IUPAC1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(c2ccccc2)c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C27H27FN2O/c1-19-7-12-25-24(17-19)23-13-15-29-16-14-26(23)30(25)18-27(31,20-5-3-2-4-6-20)21-8-10-22(28)11-9-21/h2-12,17,29,31H,13-16,18H2,1H3
InChIKeyHGKLKWVSCFSMMJ-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.71
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol

1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol (PubChem CID 143985577) has the molecular formula C27H27FN2O and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol
PubChem CID143985577
Molecular FormulaC27H27FN2O
Molecular Weight414.52 g/mol
Exact Mass414.21
IUPAC Name1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(c2ccccc2)c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C27H27FN2O/c1-19-7-12-25-24(17-19)23-13-15-29-16-14-26(23)30(25)18-27(31,20-5-3-2-4-6-20)21-8-10-22(28)11-9-21/h2-12,17,29,31H,13-16,18H2,1H3
InChIKeyHGKLKWVSCFSMMJ-UHFFFAOYSA-N
XLogP4.71
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
CID 50943981
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
CID 59455121
6-methyl-9-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 67841804
1-(15-ethyl-5-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol
CID 51349179
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol
CID 59368123
8-fluoro-5-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 71141014
9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 144579435
1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
CID 59368462
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129490
3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499865
2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane
CID 161420871
N,N-dibutyl-4-[(6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]aniline
CID 67702471

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol (CID 143985577) is 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol is Cc1ccc2c(c1)c1c(n2CC(O)(c2ccccc2)c2ccc(F)cc2)CCNCC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol?
The InChIKey is HGKLKWVSCFSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O/c1-19-7-12-25-24(17-19)23-13-15-29-16-14-26(23)30(25)18-27(31,20-5-3-2-4-6-20)21-8-10-22(28)11-9-21/h2-12,17,29,31H,13-16,18H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol?
1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol has a molecular weight of 414.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(9-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-1-phenylethanol is sourced from PubChem (CID 143985577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).