2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide

C21H30Br3N3 — CID 78113930

IUPAC2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide
SMILESBr.Br.Br.Cc1ccc2c(c1)C1CN(C)CCC1N2CCc1ccc(C)nc1
InChIInChI=1S/C21H27N3.3BrH/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17;;;/h4-7,12-13,19,21H,8-11,14H2,1-3H3;3*1H
InChIKeyNSAJHNVBQGXRSN-UHFFFAOYSA-N
MW564.20 g/mol
LogP5.28
Rot. Bonds3

About 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide

2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide (PubChem CID 78113930) has the molecular formula C21H30Br3N3 and a molecular weight of 564.20 g/mol. Its IUPAC name is 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide.

Molecular Properties

Compound Name2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide
PubChem CID78113930
Molecular FormulaC21H30Br3N3
Molecular Weight564.20 g/mol
Exact Mass561.00
IUPAC Name2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide
SMILESBr.Br.Br.Cc1ccc2c(c1)C1CN(C)CCC1N2CCc1ccc(C)nc1
InChIInChI=1S/C21H27N3.3BrH/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17;;;/h4-7,12-13,19,21H,8-11,14H2,1-3H3;3*1H
InChIKeyNSAJHNVBQGXRSN-UHFFFAOYSA-N
XLogP5.28
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.20
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 139738847
(2R,10S)-7-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-4(9),5,7-triene
CID 45380483
(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene
CID 67543853
(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
CID 58159524
(1S,2S,10R,11S)-5,12-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,12-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene
CID 91278373
(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 58147095
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
(3aR)-2,4,7-trimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
CID 143637572
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide?
The IUPAC name of 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide (CID 78113930) is 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide.
What is the SMILES notation for 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide?
The canonical SMILES for 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide is Br.Br.Br.Cc1ccc2c(c1)C1CN(C)CCC1N2CCc1ccc(C)nc1.
What is the InChIKey of 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide?
The InChIKey is NSAJHNVBQGXRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3.3BrH/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17;;;/h4-7,12-13,19,21H,8-11,14H2,1-3H3;3*1H.
What are the key properties of 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide?
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide has a molecular weight of 564.20 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide is sourced from PubChem (CID 78113930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).