2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium

C19H18BrClFN2+ — CID 156686596

IUPAC2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
SMILESCC1C[NH+](Cc2ccccc2)Cc2c1[nH]c1c(F)c(Cl)cc(Br)c21
InChIInChI=1S/C19H17BrClFN2/c1-11-8-24(9-12-5-3-2-4-6-12)10-13-16-14(20)7-15(21)17(22)19(16)23-18(11)13/h2-7,11,23H,8-10H2,1H3/p+1
InChIKeyDNULQVTYLIBVAQ-UHFFFAOYSA-O
MW408.72 g/mol
LogP4.43
Rot. Bonds2

About 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium

2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium (PubChem CID 156686596) has the molecular formula C19H18BrClFN2+ and a molecular weight of 408.72 g/mol. Its IUPAC name is 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
PubChem CID156686596
Molecular FormulaC19H18BrClFN2+
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Name2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
SMILESCC1C[NH+](Cc2ccccc2)Cc2c1[nH]c1c(F)c(Cl)cc(Br)c21
InChIInChI=1S/C19H17BrClFN2/c1-11-8-24(9-12-5-3-2-4-6-12)10-13-16-14(20)7-15(21)17(22)19(16)23-18(11)13/h2-7,11,23H,8-10H2,1H3/p+1
InChIKeyDNULQVTYLIBVAQ-UHFFFAOYSA-O
XLogP4.43
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-phenyl-1H-indole
CID 10640054
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]ethanamine;hydrochloride
CID 122187871
2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-chlorophenyl)methyl]ethanamine;hydrochloride
CID 122187879
3-(2-bromo-5-fluorobenzyl)-2-(4-chlorophenyl)-1H-indole
CID 172635491
3-(2-bromo-6-fluorobenzyl)-2-(4-chlorophenyl)-1H-indole
CID 172635492
3-(2-bromo-4-chlorobenzyl)-5-fluoro-2-methyl-1H-indole
CID 172635507
6-chloro-2-(2-fluorophenyl)-3-(4-fluoropiperidin-3-yl)-1H-indole
CID 9819631
6-chloro-2-(4-fluorophenyl)-3-(4-fluoropiperidin-3-yl)-1H-indole
CID 9863072
6-chloro-2-(3-fluorophenyl)-3-(4-fluoropiperidin-3-yl)-1H-indole
CID 9928219
7-chloro-6-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 16066239
3-[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propyl]-6-fluoro-2-methyl-1H-indole
CID 21563348
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-6-fluoro-2-methyl-1H-indole
CID 21563361

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
The IUPAC name of 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) is 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
The canonical SMILES for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium is CC1C[NH+](Cc2ccccc2)Cc2c1[nH]c1c(F)c(Cl)cc(Br)c21.
What is the InChIKey of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
The InChIKey is DNULQVTYLIBVAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17BrClFN2/c1-11-8-24(9-12-5-3-2-4-6-12)10-13-16-14(20)7-15(21)17(22)19(16)23-18(11)13/h2-7,11,23H,8-10H2,1H3/p+1.
What are the key properties of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium?
2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium has a molecular weight of 408.72 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 156686596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).