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

C41H47ClN6 — CID 68573390

IUPAC8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIInChI=1S/C21H25N3.C20H22ClN3/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;1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24/h4-7,12-13H,8-11,14H2,1-3H3;3-6,11-12H,7-10,13H2,1-2H3
InChIKeyNFOPQLQWBQDWCN-UHFFFAOYSA-N
MW659.32 g/mol
LogP8.11
Rot. Bonds6

About 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-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;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 68573390) has the molecular formula C41H47ClN6 and a molecular weight of 659.32 g/mol. Its IUPAC name is 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID68573390
Molecular FormulaC41H47ClN6
Molecular Weight659.32 g/mol
Exact Mass658.36
IUPAC Name8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIInChI=1S/C21H25N3.C20H22ClN3/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;1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24/h4-7,12-13H,8-11,14H2,1-3H3;3-6,11-12H,7-10,13H2,1-2H3
InChIKeyNFOPQLQWBQDWCN-UHFFFAOYSA-N
XLogP8.11
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.32
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 30530
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
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
9-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-2-(3-pyridin-3-yl-propyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 44268210
(E)-4-(2-(5-chloro-1-methyl-1H-indol-3-yl)vinyl)-1-methylpyridin-1-ium iodide
CID 24761059
9-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-2-(2-pyridin-2-yl-ethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 44268158
6-chloro-4-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]quinoline
CID 44527008
6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578489
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578520
6-chloro-2-[10-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)decyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578552
6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578554
3-(1-Methylpiperidin-4-yl)-1,5-dipyridin-4-ylindole
CID 71508686

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 68573390) is 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1.
What is the InChIKey of 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is NFOPQLQWBQDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.C20H22ClN3/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;1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24/h4-7,12-13H,8-11,14H2,1-3H3;3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-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;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 659.32 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 68573390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).