1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine

C12H11BrCl2N2 — CID 170426876

IUPAC1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine
SMILESNC1CCc2cc3c(Br)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C12H11BrCl2N2/c13-9-4-10(14)11(15)12-8(9)3-7-2-1-6(16)5-17(7)12/h3-4,6H,1-2,5,16H2
InChIKeyOWFCEMPLJIDNEK-UHFFFAOYSA-N
MW334.04 g/mol
LogP3.98
Rot. Bonds

About 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine

1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine (PubChem CID 170426876) has the molecular formula C12H11BrCl2N2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine.

Molecular Properties

Compound Name1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine
PubChem CID170426876
Molecular FormulaC12H11BrCl2N2
Molecular Weight334.04 g/mol
Exact Mass331.95
IUPAC Name1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine
SMILESNC1CCc2cc3c(Br)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C12H11BrCl2N2/c13-9-4-10(14)11(15)12-8(9)3-7-2-1-6(16)5-17(7)12/h3-4,6H,1-2,5,16H2
InChIKeyOWFCEMPLJIDNEK-UHFFFAOYSA-N
XLogP3.98
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine?
The IUPAC name of 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine (CID 170426876) is 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine.
What is the SMILES notation for 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine?
The canonical SMILES for 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine is NC1CCc2cc3c(Br)cc(Cl)c(Cl)c3n2C1.
What is the InChIKey of 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine?
The InChIKey is OWFCEMPLJIDNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2/c13-9-4-10(14)11(15)12-8(9)3-7-2-1-6(16)5-17(7)12/h3-4,6H,1-2,5,16H2.
What are the key properties of 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine?
1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine has a molecular weight of 334.04 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine is sourced from PubChem (CID 170426876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).