9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C21H18Cl2N2 — CID 59368234

IUPAC9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCN1CCc2c(n(C#Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H18Cl2N2/c1-24-11-9-18-19-14-17(23)6-7-20(19)25(21(18)10-12-24)13-8-15-2-4-16(22)5-3-15/h2-7,14H,9-12H2,1H3
InChIKeyLZNXUPUBHXYLJH-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.84
Rot. Bonds

About 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368234) has the molecular formula C21H18Cl2N2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368234
Molecular FormulaC21H18Cl2N2
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCN1CCc2c(n(C#Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H18Cl2N2/c1-24-11-9-18-19-14-17(23)6-7-20(19)25(21(18)10-12-24)13-8-15-2-4-16(22)5-3-15/h2-7,14H,9-12H2,1H3
InChIKeyLZNXUPUBHXYLJH-UHFFFAOYSA-N
XLogP4.84
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368234) is 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is CN1CCc2c(n(C#Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is LZNXUPUBHXYLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2/c1-24-11-9-18-19-14-17(23)6-7-20(19)25(21(18)10-12-24)13-8-15-2-4-16(22)5-3-15/h2-7,14H,9-12H2,1H3.
What are the key properties of 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 369.30 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).