2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide

C22H30ClN3O — CID 59368346

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide
SMILESCN1CCc2c(n(CC(=O)N(C)C3CCCCC3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H30ClN3O/c1-24-12-10-18-19-14-16(23)8-9-20(19)26(21(18)11-13-24)15-22(27)25(2)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3
InChIKeyCHAGIGCIGINJQZ-UHFFFAOYSA-N
MW387.96 g/mol
LogP4.12
Rot. Bonds3

About 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide (PubChem CID 59368346) has the molecular formula C22H30ClN3O and a molecular weight of 387.96 g/mol. Its IUPAC name is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide
PubChem CID59368346
Molecular FormulaC22H30ClN3O
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide
SMILESCN1CCc2c(n(CC(=O)N(C)C3CCCCC3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H30ClN3O/c1-24-12-10-18-19-14-16(23)8-9-20(19)26(21(18)11-13-24)15-22(27)25(2)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3
InChIKeyCHAGIGCIGINJQZ-UHFFFAOYSA-N
XLogP4.12
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide (CID 59368346) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide is CN1CCc2c(n(CC(=O)N(C)C3CCCCC3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide?
The InChIKey is CHAGIGCIGINJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O/c1-24-12-10-18-19-14-16(23)8-9-20(19)26(21(18)11-13-24)15-22(27)25(2)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3.
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide has a molecular weight of 387.96 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 59368346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).