9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole

C12H9BrClF3N2 — CID 139387851

IUPAC9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESFc1c(Cl)cc(Br)c2c3c(n(C(F)F)c12)CCNC3
InChIInChI=1S/C12H9BrClF3N2/c13-6-3-7(14)10(15)11-9(6)5-4-18-2-1-8(5)19(11)12(16)17/h3,12,18H,1-2,4H2
InChIKeyPRCKKQHFBZODCX-UHFFFAOYSA-N
MW353.57 g/mol
LogP4.24
Rot. Bonds1

About 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole

9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 139387851) has the molecular formula C12H9BrClF3N2 and a molecular weight of 353.57 g/mol. Its IUPAC name is 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID139387851
Molecular FormulaC12H9BrClF3N2
Molecular Weight353.57 g/mol
Exact Mass351.96
IUPAC Name9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESFc1c(Cl)cc(Br)c2c3c(n(C(F)F)c12)CCNC3
InChIInChI=1S/C12H9BrClF3N2/c13-6-3-7(14)10(15)11-9(6)5-4-18-2-1-8(5)19(11)12(16)17/h3,12,18H,1-2,4H2
InChIKeyPRCKKQHFBZODCX-UHFFFAOYSA-N
XLogP4.24
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 54.24
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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Related Compounds

7-chloro-6-fluoro-5-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
CID 137945408
2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium
CID 139371573
4-bromo-6-chloro-7-fluoro-1H-indole
CID 139387819
9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 139387849
9-bromo-7-chloro-6-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 139387850
2-Benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 139388000
tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 151124331
Tert-butyl 9-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 156391975
2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
CID 156686596
4-Bromo-6-chloro-5-fluoro-1-methylindol-3-amine
CID 176075368
4-bromo-6-chloro-N-ethyl-5-fluoro-1-methylindol-3-amine
CID 176075371
5-bromo-N-[(6-chloro-1H-indol-3-yl)methyl]-2-fluoroaniline
CID 81829981

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 139387851) is 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole is Fc1c(Cl)cc(Br)c2c3c(n(C(F)F)c12)CCNC3.
What is the InChIKey of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is PRCKKQHFBZODCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF3N2/c13-6-3-7(14)10(15)11-9(6)5-4-18-2-1-8(5)19(11)12(16)17/h3,12,18H,1-2,4H2.
What are the key properties of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 353.57 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 139387851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).