3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C15H20N2 — CID 170405728

IUPAC3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCc1ccc2c3c([nH]c2c1)CC(C)N(C)CC3
InChIInChI=1S/C15H20N2/c1-10-4-5-12-13-6-7-17(3)11(2)9-15(13)16-14(12)8-10/h4-5,8,11,16H,6-7,9H2,1-3H3
InChIKeyXPTAHVKXYXXNTO-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.90
Rot. Bonds

About 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 170405728) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID170405728
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCc1ccc2c3c([nH]c2c1)CC(C)N(C)CC3
InChIInChI=1S/C15H20N2/c1-10-4-5-12-13-6-7-17(3)11(2)9-15(13)16-14(12)8-10/h4-5,8,11,16H,6-7,9H2,1-3H3
InChIKeyXPTAHVKXYXXNTO-UHFFFAOYSA-N
XLogP2.90
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168957107
3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 177206921
(11bR)-9-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 139258691
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
2-benzyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 13216318
1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine
CID 25003992
(2,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methanamine
CID 82391010
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
2,7-dimethyl-4,9-dihydro-3H-carbazole
CID 145438768
(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
CID 113089540
triethyl-(3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-8-yl)silane
CID 168762229

Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 170405728) is 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is Cc1ccc2c3c([nH]c2c1)CC(C)N(C)CC3.
What is the InChIKey of 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is XPTAHVKXYXXNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-10-4-5-12-13-6-7-17(3)11(2)9-15(13)16-14(12)8-10/h4-5,8,11,16H,6-7,9H2,1-3H3.
What are the key properties of 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 228.34 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 170405728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).