9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C20H22N2 — CID 23528976

IUPAC9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCc1ccc(-c2ccc3[nH]c4c(c3c2)CCNCC4)c(C)c1
InChIInChI=1S/C20H22N2/c1-13-3-5-16(14(2)11-13)15-4-6-19-18(12-15)17-7-9-21-10-8-20(17)22-19/h3-6,11-12,21-22H,7-10H2,1-2H3
InChIKeyJYBNRRRGMKFSRG-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.14
Rot. Bonds1

About 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 23528976) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID23528976
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCc1ccc(-c2ccc3[nH]c4c(c3c2)CCNCC4)c(C)c1
InChIInChI=1S/C20H22N2/c1-13-3-5-16(14(2)11-13)15-4-6-19-18(12-15)17-7-9-21-10-8-20(17)22-19/h3-6,11-12,21-22H,7-10H2,1-2H3
InChIKeyJYBNRRRGMKFSRG-UHFFFAOYSA-N
XLogP4.14
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;8-methyl-2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 142960260
7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 4770206
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 19807228
9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21129383
1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one
CID 58093343
8-methyl-1,2,3,5-tetrahydrocyclopenta[c]quinolin-4-one
CID 22462487
8-(2,4-dimethylphenyl)-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 91133251
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine
CID 83850193
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
6-methyl-3-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazole
CID 65335228
6-(2,4-dimethylphenyl)-1,2,3,4-tetrahydroquinoline
CID 62502822

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 23528976) is 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is Cc1ccc(-c2ccc3[nH]c4c(c3c2)CCNCC4)c(C)c1.
What is the InChIKey of 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is JYBNRRRGMKFSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-13-3-5-16(14(2)11-13)15-4-6-19-18(12-15)17-7-9-21-10-8-20(17)22-19/h3-6,11-12,21-22H,7-10H2,1-2H3.
What are the key properties of 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 290.41 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 23528976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).