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

C14H18N2 — CID 170405716

IUPAC2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESCC1Cc2c(n(C)c3ccccc23)CCN1
InChIInChI=1S/C14H18N2/c1-10-9-12-11-5-3-4-6-13(11)16(2)14(12)7-8-15-10/h3-6,10,15H,7-9H2,1-2H3
InChIKeyDMWDZPSGJDEQLR-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.26
Rot. Bonds

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

2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 170405716) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID170405716
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESCC1Cc2c(n(C)c3ccccc23)CCN1
InChIInChI=1S/C14H18N2/c1-10-9-12-11-5-3-4-6-13(11)16(2)14(12)7-8-15-10/h3-6,10,15H,7-9H2,1-2H3
InChIKeyDMWDZPSGJDEQLR-UHFFFAOYSA-N
XLogP2.26
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 170405716) is 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is CC1Cc2c(n(C)c3ccccc23)CCN1.
What is the InChIKey of 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is DMWDZPSGJDEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-10-9-12-11-5-3-4-6-13(11)16(2)14(12)7-8-15-10/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 214.31 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 170405716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).