3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole

C11H11BrN2 — CID 123153834

IUPAC3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole
SMILESBrC1=CC2C(N=C1)NC1C=CC=CC12
InChIInChI=1S/C11H11BrN2/c12-7-5-9-8-3-1-2-4-10(8)14-11(9)13-6-7/h1-6,8-11,14H
InChIKeyMZFLOEHFOBWDFO-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.01
Rot. Bonds

About 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole

3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole (PubChem CID 123153834) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole
PubChem CID123153834
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole
SMILESBrC1=CC2C(N=C1)NC1C=CC=CC12
InChIInChI=1S/C11H11BrN2/c12-7-5-9-8-3-1-2-4-10(8)14-11(9)13-6-7/h1-6,8-11,14H
InChIKeyMZFLOEHFOBWDFO-UHFFFAOYSA-N
XLogP2.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3a,4,4a,8a,8b-Hexahydropyrrolo[2,3-b]indole
CID 91219672
2-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole
CID 66996425
4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indol-2-amine
CID 66996708
4b,5,9,9a-tetrahydro-4aH-pyrido[2,3-b]indol-4-amine
CID 70024623

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole?
The IUPAC name of 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole (CID 123153834) is 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole.
What is the SMILES notation for 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole?
The canonical SMILES for 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole is BrC1=CC2C(N=C1)NC1C=CC=CC12.
What is the InChIKey of 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole?
The InChIKey is MZFLOEHFOBWDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-7-5-9-8-3-1-2-4-10(8)14-11(9)13-6-7/h1-6,8-11,14H.
What are the key properties of 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole?
3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole has a molecular weight of 251.13 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indole is sourced from PubChem (CID 123153834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).