1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole

C12H18N2 — CID 18506766

IUPAC1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole
SMILESC1=CC2NC3CCCCC3C2CC=N1
InChIInChI=1S/C12H18N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h6-12,14H,1-5H2
InChIKeyHFZCMWTVIVMSRC-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.12
Rot. Bonds

About 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole

1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole (PubChem CID 18506766) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole
PubChem CID18506766
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole
SMILESC1=CC2NC3CCCCC3C2CC=N1
InChIInChI=1S/C12H18N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h6-12,14H,1-5H2
InChIKeyHFZCMWTVIVMSRC-UHFFFAOYSA-N
XLogP2.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole?
The IUPAC name of 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole (CID 18506766) is 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole.
What is the SMILES notation for 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole?
The canonical SMILES for 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole is C1=CC2NC3CCCCC3C2CC=N1.
What is the InChIKey of 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole?
The InChIKey is HFZCMWTVIVMSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h6-12,14H,1-5H2.
What are the key properties of 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole?
1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole has a molecular weight of 190.29 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5a,6,6a,7,8,9,10,10a,10b-decahydroazepino[4,5-b]indole is sourced from PubChem (CID 18506766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).