3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine

C12H16N2 — CID 23983770

IUPAC3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine
SMILESNC1CC=CC23C=CCCC2=NCC13
InChIInChI=1S/C12H16N2/c13-10-4-3-7-12-6-2-1-5-11(12)14-8-9(10)12/h2-3,6-7,9-10H,1,4-5,8,13H2
InChIKeyHKBLSRDHGAXOEZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.68
Rot. Bonds

About 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine

3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine (PubChem CID 23983770) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine.

Molecular Properties

Compound Name3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine
PubChem CID23983770
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine
SMILESNC1CC=CC23C=CCCC2=NCC13
InChIInChI=1S/C12H16N2/c13-10-4-3-7-12-6-2-1-5-11(12)14-8-9(10)12/h2-3,6-7,9-10H,1,4-5,8,13H2
InChIKeyHKBLSRDHGAXOEZ-UHFFFAOYSA-N
XLogP1.68
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine?
The IUPAC name of 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine (CID 23983770) is 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine.
What is the SMILES notation for 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine?
The canonical SMILES for 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine is NC1CC=CC23C=CCCC2=NCC13.
What is the InChIKey of 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine?
The InChIKey is HKBLSRDHGAXOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c13-10-4-3-7-12-6-2-1-5-11(12)14-8-9(10)12/h2-3,6-7,9-10H,1,4-5,8,13H2.
What are the key properties of 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine?
3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine has a molecular weight of 188.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,6a,7,8-hexahydrobenzo[c]indol-7-amine is sourced from PubChem (CID 23983770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).