6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C22H23ClN2 — CID 68562272

IUPAC6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCc1ccc2c(c1)c1c(n2C=Cc2ccc(Cl)cc2)CCN(C)CC1
InChIInChI=1S/C22H23ClN2/c1-16-3-8-21-20(15-16)19-10-12-24(2)13-11-22(19)25(21)14-9-17-4-6-18(23)7-5-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyLZLHANJWSNHRDT-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.26
Rot. Bonds2

About 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 68562272) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID68562272
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCc1ccc2c(c1)c1c(n2C=Cc2ccc(Cl)cc2)CCN(C)CC1
InChIInChI=1S/C22H23ClN2/c1-16-3-8-21-20(15-16)19-10-12-24(2)13-11-22(19)25(21)14-9-17-4-6-18(23)7-5-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyLZLHANJWSNHRDT-UHFFFAOYSA-N
XLogP5.26
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 68562272) is 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is Cc1ccc2c(c1)c1c(n2C=Cc2ccc(Cl)cc2)CCN(C)CC1.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is LZLHANJWSNHRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2/c1-16-3-8-21-20(15-16)19-10-12-24(2)13-11-22(19)25(21)14-9-17-4-6-18(23)7-5-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 350.89 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 68562272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).