5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one

C15H12BrCl2F2NO — CID 171774860

IUPAC5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one
SMILESCC(F)(F)CC1CC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C15H12BrCl2F2NO/c1-15(19,20)5-6-2-7(22)3-8-11-9(16)4-10(17)12(18)14(11)21-13(6)8/h4,6,21H,2-3,5H2,1H3
InChIKeyWJJXPYXQTOKPSN-UHFFFAOYSA-N
MW411.07 g/mol
LogP5.88
Rot. Bonds2

About 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one

5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one (PubChem CID 171774860) has the molecular formula C15H12BrCl2F2NO and a molecular weight of 411.07 g/mol. Its IUPAC name is 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one.

Molecular Properties

Compound Name5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one
PubChem CID171774860
Molecular FormulaC15H12BrCl2F2NO
Molecular Weight411.07 g/mol
Exact Mass408.94
IUPAC Name5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one
SMILESCC(F)(F)CC1CC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C15H12BrCl2F2NO/c1-15(19,20)5-6-2-7(22)3-8-11-9(16)4-10(17)12(18)14(11)21-13(6)8/h4,6,21H,2-3,5H2,1H3
InChIKeyWJJXPYXQTOKPSN-UHFFFAOYSA-N
XLogP5.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.07
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-7-chloro-8-fluoro-1,2,4,9-tetrahydro-3H-carbazol-3-one
CID 171774857
10-Bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774873
10-Bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774906
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774928
10-Bromo-7,8-dichloro-6-(2,2-difluoroethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171775026
10-bromo-7,8-dichloro-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775034
(1R)-10-bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 176067041
methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate
CID 170427451
10-bromo-7,8-dichloro-5-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774814
10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774842
10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774863
5-Bromo-7,8-dichloro-1-methyl-1,2,4,9-tetrahydrocarbazol-3-one
CID 171774870

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one?
The IUPAC name of 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one (CID 171774860) is 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one.
What is the SMILES notation for 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one?
The canonical SMILES for 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one is CC(F)(F)CC1CC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one?
The InChIKey is WJJXPYXQTOKPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F2NO/c1-15(19,20)5-6-2-7(22)3-8-11-9(16)4-10(17)12(18)14(11)21-13(6)8/h4,6,21H,2-3,5H2,1H3.
What are the key properties of 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one?
5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one has a molecular weight of 411.07 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one is sourced from PubChem (CID 171774860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).