1,2,3,4-tetrahydroazepino[4,5-b]indole

C12H12N2 — CID 87087142

IUPAC1,2,3,4-tetrahydroazepino[4,5-b]indole
SMILESC1=C2N=c3ccccc3=C2CCNC1
InChIInChI=1S/C12H12N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,6,13H,5,7-8H2
InChIKeyXLBFVLCMNQHPRB-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.35
Rot. Bonds

About 1,2,3,4-tetrahydroazepino[4,5-b]indole

1,2,3,4-tetrahydroazepino[4,5-b]indole (PubChem CID 87087142) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name1,2,3,4-tetrahydroazepino[4,5-b]indole
PubChem CID87087142
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name1,2,3,4-tetrahydroazepino[4,5-b]indole
SMILESC1=C2N=c3ccccc3=C2CCNC1
InChIInChI=1S/C12H12N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,6,13H,5,7-8H2
InChIKeyXLBFVLCMNQHPRB-UHFFFAOYSA-N
XLogP0.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 1,2,3,4-tetrahydroazepino[4,5-b]indole (CID 87087142) is 1,2,3,4-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 1,2,3,4-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 1,2,3,4-tetrahydroazepino[4,5-b]indole is C1=C2N=c3ccccc3=C2CCNC1.
What is the InChIKey of 1,2,3,4-tetrahydroazepino[4,5-b]indole?
The InChIKey is XLBFVLCMNQHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,6,13H,5,7-8H2.
What are the key properties of 1,2,3,4-tetrahydroazepino[4,5-b]indole?
1,2,3,4-tetrahydroazepino[4,5-b]indole has a molecular weight of 184.24 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 87087142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).