1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

C14H18N2 — CID 71370609

IUPAC1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole
SMILESCc1c2n(c3ccccc13)CCCNC2C
InChIInChI=1S/C14H18N2/c1-10-12-6-3-4-7-13(12)16-9-5-8-15-11(2)14(10)16/h3-4,6-7,11,15H,5,8-9H2,1-2H3
InChIKeyQEPVZKPBNCFIAE-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.00
Rot. Bonds

About 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole (PubChem CID 71370609) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole.

Molecular Properties

Compound Name1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole
PubChem CID71370609
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole
SMILESCc1c2n(c3ccccc13)CCCNC2C
InChIInChI=1S/C14H18N2/c1-10-12-6-3-4-7-13(12)16-9-5-8-15-11(2)14(10)16/h3-4,6-7,11,15H,5,8-9H2,1-2H3
InChIKeyQEPVZKPBNCFIAE-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
The IUPAC name of 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole (CID 71370609) is 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole.
What is the SMILES notation for 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
The canonical SMILES for 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole is Cc1c2n(c3ccccc13)CCCNC2C.
What is the InChIKey of 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
The InChIKey is QEPVZKPBNCFIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-10-12-6-3-4-7-13(12)16-9-5-8-15-11(2)14(10)16/h3-4,6-7,11,15H,5,8-9H2,1-2H3.
What are the key properties of 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole has a molecular weight of 214.31 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole is sourced from PubChem (CID 71370609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).