3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole

C18H24BrN — CID 129197671

IUPAC3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
SMILESBrc1cccc(C2CCC3NC4CCCCC4C3C2)c1
InChIInChI=1S/C18H24BrN/c19-14-5-3-4-12(10-14)13-8-9-18-16(11-13)15-6-1-2-7-17(15)20-18/h3-5,10,13,15-18,20H,1-2,6-9,11H2
InChIKeyZEAAIBGIELXKDB-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.86
Rot. Bonds1

About 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole

3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole (PubChem CID 129197671) has the molecular formula C18H24BrN and a molecular weight of 334.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
PubChem CID129197671
Molecular FormulaC18H24BrN
Molecular Weight334.30 g/mol
Exact Mass333.11
IUPAC Name3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
SMILESBrc1cccc(C2CCC3NC4CCCCC4C3C2)c1
InChIInChI=1S/C18H24BrN/c19-14-5-3-4-12(10-14)13-8-9-18-16(11-13)15-6-1-2-7-17(15)20-18/h3-5,10,13,15-18,20H,1-2,6-9,11H2
InChIKeyZEAAIBGIELXKDB-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The IUPAC name of 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole (CID 129197671) is 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole.
What is the SMILES notation for 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The canonical SMILES for 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole is Brc1cccc(C2CCC3NC4CCCCC4C3C2)c1.
What is the InChIKey of 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The InChIKey is ZEAAIBGIELXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN/c19-14-5-3-4-12(10-14)13-8-9-18-16(11-13)15-6-1-2-7-17(15)20-18/h3-5,10,13,15-18,20H,1-2,6-9,11H2.
What are the key properties of 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole has a molecular weight of 334.30 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole is sourced from PubChem (CID 129197671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).