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

C13H16N2 — CID 27559

IUPAC6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESCn1c2c(c3ccccc31)CCNCC2
InChIInChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
InChIKeyZBXDOQWPGBISAR-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.87
Rot. Bonds

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

6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 27559) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID27559
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESCn1c2c(c3ccccc31)CCNCC2
InChIInChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
InChIKeyZBXDOQWPGBISAR-UHFFFAOYSA-N
XLogP1.87
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Tetrahydro-beta-carboline
CID 107838
Alpha-Ethyltryptamine
CID 8367
Iprindole
CID 21722
N,N-Diethyltryptamine
CID 6090
Rimcazole
CID 53389
3-Amino-9-ethylcarbazole
CID 8588

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 27559) is 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Cn1c2c(c3ccccc31)CCNCC2.
What is the InChIKey of 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is ZBXDOQWPGBISAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3.
What are the key properties of 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 200.28 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 27559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).