1H-azepino[1,2-a]indole

C13H11N — CID 87494349

IUPAC1H-azepino[1,2-a]indole
SMILESC1=CC=c2cc3c(n2C=C1)=CC=CC3
InChIInChI=1S/C13H11N/c1-2-7-12-10-11-6-3-4-8-13(11)14(12)9-5-1/h1-5,7-10H,6H2
InChIKeyYOCUDLOBVUENDR-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.20
Rot. Bonds

About 1H-azepino[1,2-a]indole

1H-azepino[1,2-a]indole (PubChem CID 87494349) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 1H-azepino[1,2-a]indole.

Molecular Properties

Compound Name1H-azepino[1,2-a]indole
PubChem CID87494349
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name1H-azepino[1,2-a]indole
SMILESC1=CC=c2cc3c(n2C=C1)=CC=CC3
InChIInChI=1S/C13H11N/c1-2-7-12-10-11-6-3-4-8-13(11)14(12)9-5-1/h1-5,7-10H,6H2
InChIKeyYOCUDLOBVUENDR-UHFFFAOYSA-N
XLogP1.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-azepino[1,2-a]indole?
The IUPAC name of 1H-azepino[1,2-a]indole (CID 87494349) is 1H-azepino[1,2-a]indole.
What is the SMILES notation for 1H-azepino[1,2-a]indole?
The canonical SMILES for 1H-azepino[1,2-a]indole is C1=CC=c2cc3c(n2C=C1)=CC=CC3.
What is the InChIKey of 1H-azepino[1,2-a]indole?
The InChIKey is YOCUDLOBVUENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c1-2-7-12-10-11-6-3-4-8-13(11)14(12)9-5-1/h1-5,7-10H,6H2.
What are the key properties of 1H-azepino[1,2-a]indole?
1H-azepino[1,2-a]indole has a molecular weight of 181.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepino[1,2-a]indole is sourced from PubChem (CID 87494349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).