1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine

C23H21Cl2N3OS — CID 134357424

IUPAC1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Sc2cccc(Cl)c2)c2cc(Cc3ccc(OC)nc3Cl)ccc12
InChIInChI=1S/C23H21Cl2N3OS/c1-26-13-17-14-28(30-19-5-3-4-18(24)12-19)21-11-15(6-8-20(17)21)10-16-7-9-22(29-2)27-23(16)25/h3-9,11-12,14,26H,10,13H2,1-2H3
InChIKeyJPCLOCLYSKKFEN-UHFFFAOYSA-N
MW458.41 g/mol
LogP6.22
Rot. Bonds7

About 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine

1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine (PubChem CID 134357424) has the molecular formula C23H21Cl2N3OS and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine
PubChem CID134357424
Molecular FormulaC23H21Cl2N3OS
Molecular Weight458.41 g/mol
Exact Mass457.08
IUPAC Name1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Sc2cccc(Cl)c2)c2cc(Cc3ccc(OC)nc3Cl)ccc12
InChIInChI=1S/C23H21Cl2N3OS/c1-26-13-17-14-28(30-19-5-3-4-18(24)12-19)21-11-15(6-8-20(17)21)10-16-7-9-22(29-2)27-23(16)25/h3-9,11-12,14,26H,10,13H2,1-2H3
InChIKeyJPCLOCLYSKKFEN-UHFFFAOYSA-N
XLogP6.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1H-indol-3-yl]-N-methylmethanamine
CID 134357262
1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine
CID 134357259
N-(4-chloro-2-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
CID 134357532
1-(6-chloro-1-methylindol-3-yl)-N-methylmethanamine
CID 22139039
N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
CID 134357564
N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
CID 134357581
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 145179917
N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
CID 134357455
3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine
CID 134357512
1-[2-(3-chlorophenyl)sulfanylimidazo[1,2-a]pyridin-3-yl]-N-methylmethanamine
CID 63808260
1-[2-(3-chlorophenoxy)quinolin-4-yl]-N-methylmethanamine
CID 62323576

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine (CID 134357424) is 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine is CNCc1cn(Sc2cccc(Cl)c2)c2cc(Cc3ccc(OC)nc3Cl)ccc12.
What is the InChIKey of 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine?
The InChIKey is JPCLOCLYSKKFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3OS/c1-26-13-17-14-28(30-19-5-3-4-18(24)12-19)21-11-15(6-8-20(17)21)10-16-7-9-22(29-2)27-23(16)25/h3-9,11-12,14,26H,10,13H2,1-2H3.
What are the key properties of 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine?
1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine has a molecular weight of 458.41 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 134357424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).