9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C22H21Cl2FN2 — CID 59368350

IUPAC9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H21Cl2FN2/c1-14(15-3-5-20(25)19(24)11-15)13-27-21-6-4-16(23)12-18(21)17-7-9-26(2)10-8-22(17)27/h3-6,11-13H,7-10H2,1-2H3/b14-13+
InChIKeyXPXXFUAQDZDRJU-BUHFOSPRSA-N
MW403.33 g/mol
LogP6.14
Rot. Bonds2

About 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368350) has the molecular formula C22H21Cl2FN2 and a molecular weight of 403.33 g/mol. Its IUPAC name is 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368350
Molecular FormulaC22H21Cl2FN2
Molecular Weight403.33 g/mol
Exact Mass402.11
IUPAC Name9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H21Cl2FN2/c1-14(15-3-5-20(25)19(24)11-15)13-27-21-6-4-16(23)12-18(21)17-7-9-26(2)10-8-22(17)27/h3-6,11-13H,7-10H2,1-2H3/b14-13+
InChIKeyXPXXFUAQDZDRJU-BUHFOSPRSA-N
XLogP6.14
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole 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

5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole
CID 9862272
Dorastine
CID 30530
Azipramine Hydrochloride
CID 65467
5-Chloro-1-(4-fluoro-phenyl)-3-(4-methyl-piperazin-1-yl)-1H-indole
CID 15006415
5-Chloro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15648963
3-Chloro-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9813866
[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-ylmethyl]-dimethyl-amine
CID 10518508
{3-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-propyl}-dimethyl-amine
CID 10544460
{2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 10734233
5-Chloro-1,2-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
CID 21512050
8-Fluoro-2-methyl-5-((Z)-styryl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224917
2-(5-chloro-7-fluoro-1H-indol-3-yl)quinoline
CID 118449718

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368350) is 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is C/C(=C\n1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)c(Cl)c1.
What is the InChIKey of 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is XPXXFUAQDZDRJU-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H21Cl2FN2/c1-14(15-3-5-20(25)19(24)11-15)13-27-21-6-4-16(23)12-18(21)17-7-9-26(2)10-8-22(17)27/h3-6,11-13H,7-10H2,1-2H3/b14-13+.
What are the key properties of 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 403.33 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[(E)-2-(3-chloro-4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).