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

C22H21Cl2FN2 — CID 59368277

IUPAC9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC=C(Cn1c2c(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/h3-6,11-12H,1,7-10,13H2,2H3
InChIKeyRJPDBAKTRIXOGW-UHFFFAOYSA-N
MW403.33 g/mol
LogP5.83
Rot. Bonds3

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

9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368277) has the molecular formula C22H21Cl2FN2 and a molecular weight of 403.33 g/mol. Its IUPAC name is 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368277
Molecular FormulaC22H21Cl2FN2
Molecular Weight403.33 g/mol
Exact Mass402.11
IUPAC Name9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC=C(Cn1c2c(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/h3-6,11-12H,1,7-10,13H2,2H3
InChIKeyRJPDBAKTRIXOGW-UHFFFAOYSA-N
XLogP5.83
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole
CID 9862272
Dorastine
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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
5-Chloro-2-methyl-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15619875
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-Methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),8,10,12(21),15,17,19-heptaene
CID 21509921
5-Chloro-1,2-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
CID 21512050

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368277) is 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is C=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)c(Cl)c1.
What is the InChIKey of 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is RJPDBAKTRIXOGW-UHFFFAOYSA-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/h3-6,11-12H,1,7-10,13H2,2H3.
What are the key properties of 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 403.33 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[2-(3-chloro-4-fluorophenyl)prop-2-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).