2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole

C11H19BrN2 — CID 118587589

IUPAC2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole
SMILESBrC1CCC2C(N1)NC1CCCCC12
InChIInChI=1S/C11H19BrN2/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h7-11,13-14H,1-6H2
InChIKeyIFQBDFVLWFHLIW-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.20
Rot. Bonds

About 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole

2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole (PubChem CID 118587589) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole
PubChem CID118587589
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole
SMILESBrC1CCC2C(N1)NC1CCCCC12
InChIInChI=1S/C11H19BrN2/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h7-11,13-14H,1-6H2
InChIKeyIFQBDFVLWFHLIW-UHFFFAOYSA-N
XLogP2.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole?
The IUPAC name of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole (CID 118587589) is 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole.
What is the SMILES notation for 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole?
The canonical SMILES for 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole is BrC1CCC2C(N1)NC1CCCCC12.
What is the InChIKey of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole?
The InChIKey is IFQBDFVLWFHLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h7-11,13-14H,1-6H2.
What are the key properties of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole?
2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole has a molecular weight of 259.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole is sourced from PubChem (CID 118587589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).