2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C19H17BrClFN2 — CID 139388000

IUPAC2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC1CN(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
InChIKeyDNULQVTYLIBVAQ-UHFFFAOYSA-N
MW407.71 g/mol
LogP5.84
Rot. Bonds2

About 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 139388000) has the molecular formula C19H17BrClFN2 and a molecular weight of 407.71 g/mol. Its IUPAC name is 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID139388000
Molecular FormulaC19H17BrClFN2
Molecular Weight407.71 g/mol
Exact Mass406.02
IUPAC Name2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC1CN(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
InChIKeyDNULQVTYLIBVAQ-UHFFFAOYSA-N
XLogP5.84
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 55.84
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

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
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
6-chloro-3-(4-fluoropiperidin-3-yl)-2-phenyl-1H-indole
CID 54016542

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 139388000) is 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CC1CN(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-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is DNULQVTYLIBVAQ-UHFFFAOYSA-N. 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.
What are the key properties of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 407.71 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 139388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).