7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole

C14H18N2 — CID 84622005

IUPAC7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole
SMILESCc1ccc2c3c([nH]c2c1C)CCCNC3
InChIInChI=1S/C14H18N2/c1-9-5-6-11-12-8-15-7-3-4-13(12)16-14(11)10(9)2/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyHLGFTOHLGMPEHK-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.82
Rot. Bonds

About 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole

7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole (PubChem CID 84622005) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole
PubChem CID84622005
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole
SMILESCc1ccc2c3c([nH]c2c1C)CCCNC3
InChIInChI=1S/C14H18N2/c1-9-5-6-11-12-8-15-7-3-4-13(12)16-14(11)10(9)2/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyHLGFTOHLGMPEHK-UHFFFAOYSA-N
XLogP2.82
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole?
The IUPAC name of 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole (CID 84622005) is 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole.
What is the SMILES notation for 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole?
The canonical SMILES for 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole is Cc1ccc2c3c([nH]c2c1C)CCCNC3.
What is the InChIKey of 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole?
The InChIKey is HLGFTOHLGMPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-9-5-6-11-12-8-15-7-3-4-13(12)16-14(11)10(9)2/h5-6,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole?
7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole has a molecular weight of 214.31 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indole is sourced from PubChem (CID 84622005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).