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

C22H20ClFN2O — CID 46191750

IUPAC9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc(C#Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1F
InChIInChI=1S/C22H20ClFN2O/c1-25-10-8-17-18-14-16(23)4-5-20(18)26(21(17)9-11-25)12-7-15-3-6-22(27-2)19(24)13-15/h3-6,13-14H,8-11H2,1-2H3
InChIKeyVYIZYSAPKQYRTR-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.33
Rot. Bonds1

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

9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 46191750) has the molecular formula C22H20ClFN2O and a molecular weight of 382.87 g/mol. Its IUPAC name is 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID46191750
Molecular FormulaC22H20ClFN2O
Molecular Weight382.87 g/mol
Exact Mass382.12
IUPAC Name9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc(C#Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1F
InChIInChI=1S/C22H20ClFN2O/c1-25-10-8-17-18-14-16(23)4-5-20(18)26(21(17)9-11-25)12-7-15-3-6-22(27-2)19(24)13-15/h3-6,13-14H,8-11H2,1-2H3
InChIKeyVYIZYSAPKQYRTR-UHFFFAOYSA-N
XLogP4.33
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 46191750) is 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is COc1ccc(C#Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1F.
What is the InChIKey of 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is VYIZYSAPKQYRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O/c1-25-10-8-17-18-14-16(23)4-5-20(18)26(21(17)9-11-25)12-7-15-3-6-22(27-2)19(24)13-15/h3-6,13-14H,8-11H2,1-2H3.
What are the key properties of 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 382.87 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 46191750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).