5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C39H42ClN5 — CID 68519581

IUPAC5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1
InChIInChI=1S/C20H22ClN3.C19H20N2/c1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24;1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h3-6,11-12H,7-10,13H2,1-2H3;2-10H,11-14H2,1H3
InChIKeyUBDULZGFHNOOCG-UHFFFAOYSA-N
MW616.25 g/mol
LogP7.91
Rot. Bonds5

About 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 68519581) has the molecular formula C39H42ClN5 and a molecular weight of 616.25 g/mol. Its IUPAC name is 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID68519581
Molecular FormulaC39H42ClN5
Molecular Weight616.25 g/mol
Exact Mass615.31
IUPAC Name5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1
InChIInChI=1S/C20H22ClN3.C19H20N2/c1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24;1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h3-6,11-12H,7-10,13H2,1-2H3;2-10H,11-14H2,1H3
InChIKeyUBDULZGFHNOOCG-UHFFFAOYSA-N
XLogP7.91
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.25
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 11239948
5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole
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Dorastine
CID 30530
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
5-Chloro-1-(4-fluoro-phenyl)-3-(4-methyl-piperazin-1-yl)-1H-indole
CID 15006415
5-Chloro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15648963
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
CID 11193856
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
6-chloro-2(1H-indol-3-yl)-4-phenyl-quinoline
CID 54613196
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186425

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 68519581) is 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1.
What is the InChIKey of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is UBDULZGFHNOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3.C19H20N2/c1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24;1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h3-6,11-12H,7-10,13H2,1-2H3;2-10H,11-14H2,1H3.
What are the key properties of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 616.25 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 68519581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).