methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate

C20H22ClNO4S — CID 171518413

IUPACmethanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate
SMILESCO.COC(=O)c1cc2cc(CCl)n(Sc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C19H18ClNO3S.CH4O/c1-12-4-6-15(7-5-12)25-21-14(11-20)8-13-9-16(19(22)24-3)18(23-2)10-17(13)21;1-2/h4-10H,11H2,1-3H3;2H,1H3
InChIKeyVQJOKCKOLGUUNL-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.65
Rot. Bonds5

About methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate

methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate (PubChem CID 171518413) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate.

Molecular Properties

Compound Namemethanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate
PubChem CID171518413
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Namemethanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate
SMILESCO.COC(=O)c1cc2cc(CCl)n(Sc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C19H18ClNO3S.CH4O/c1-12-4-6-15(7-5-12)25-21-14(11-20)8-13-9-16(19(22)24-3)18(23-2)10-17(13)21;1-2/h4-10H,11H2,1-3H3;2H,1H3
InChIKeyVQJOKCKOLGUUNL-UHFFFAOYSA-N
XLogP4.65
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 6-methoxy-1-(4-methylphenyl)sulfonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-5-carboxylate
CID 171517975
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519401
methyl 4-(2-chloroprop-2-enylsulfanyl)-2-methoxybenzoate
CID 139783039
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43426355
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
methyl 1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-methoxyindole-5-carboxylate
CID 141367529
methyl 2,7-dimethoxy-9-methylcarbazole-3-carboxylate
CID 101049424

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate?
The IUPAC name of methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate (CID 171518413) is methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate.
What is the SMILES notation for methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate?
The canonical SMILES for methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate is CO.COC(=O)c1cc2cc(CCl)n(Sc3ccc(C)cc3)c2cc1OC.
What is the InChIKey of methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate?
The InChIKey is VQJOKCKOLGUUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S.CH4O/c1-12-4-6-15(7-5-12)25-21-14(11-20)8-13-9-16(19(22)24-3)18(23-2)10-17(13)21;1-2/h4-10H,11H2,1-3H3;2H,1H3.
What are the key properties of methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate?
methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate has a molecular weight of 407.92 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-(chloromethyl)-6-methoxy-1-(4-methylphenyl)sulfanylindole-5-carboxylate is sourced from PubChem (CID 171518413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).