methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate

C42H48ClN5O8S2 — CID 170069830

IUPACmethyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate
SMILESCOC(=O)c1c(CCCOS(C)(=O)=O)c2ccc(Cl)c(-c3c(COCc4cc(CSc5cc(O)c6ccccc6c5)n(CC5CCCCO5)n4)nn(C)c3C)c2n1C
InChIInChI=1S/C42H48ClN5O8S2/c1-26-38(39-35(43)16-15-34-33(14-10-18-56-58(5,51)52)41(42(50)53-4)46(2)40(34)39)36(45-47(26)3)24-54-23-28-20-29(48(44-28)22-30-12-8-9-17-55-30)25-57-31-19-27-11-6-7-13-32(27)37(49)21-31/h6-7,11,13,15-16,19-21,30,49H,8-10,12,14,17-18,22-25H2,1-5H3
InChIKeyMYGSHLUWRYRLRJ-UHFFFAOYSA-N
MW850.46 g/mol
LogP7.87
Rot. Bonds16

About methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate

methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate (PubChem CID 170069830) has the molecular formula C42H48ClN5O8S2 and a molecular weight of 850.46 g/mol. Its IUPAC name is methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate
PubChem CID170069830
Molecular FormulaC42H48ClN5O8S2
Molecular Weight850.46 g/mol
Exact Mass849.26
IUPAC Namemethyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate
SMILESCOC(=O)c1c(CCCOS(C)(=O)=O)c2ccc(Cl)c(-c3c(COCc4cc(CSc5cc(O)c6ccccc6c5)n(CC5CCCCO5)n4)nn(C)c3C)c2n1C
InChIInChI=1S/C42H48ClN5O8S2/c1-26-38(39-35(43)16-15-34-33(14-10-18-56-58(5,51)52)41(42(50)53-4)46(2)40(34)39)36(45-47(26)3)24-54-23-28-20-29(48(44-28)22-30-12-8-9-17-55-30)25-57-31-19-27-11-6-7-13-32(27)37(49)21-31/h6-7,11,13,15-16,19-21,30,49H,8-10,12,14,17-18,22-25H2,1-5H3
InChIKeyMYGSHLUWRYRLRJ-UHFFFAOYSA-N
XLogP7.87
TPSA148.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.46
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate with MolForge

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Related Compounds

methyl 6-chloro-7-[1,5-dimethyl-3-[[3-(methylsulfonyloxymethyl)-1-(oxan-2-ylmethyl)pyrazol-5-yl]methoxymethyl]pyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate
CID 163832073
6-chloro-7-[5-[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methyl-3-(oxan-2-yloxymethyl)pyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid
CID 135346808
methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 155257744
methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162518895
methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 162533122
methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 155257737
ethyl 7-[3-[[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylpyrazol-3-yl]methyl-cyclopropylamino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776006
methyl 3-(3-tert-butylsulfanyloxypropyl)-6-ethyl-7-[3-[(5-formyl-1-methylpyrazol-3-yl)methoxymethyl]-5-methyl-1-(oxan-2-yl)pyrazol-4-yl]-1-methylindole-2-carboxylate
CID 162435950
methyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152696
ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776031
methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162533059
methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162363584

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate?
The IUPAC name of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate (CID 170069830) is methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate is COC(=O)c1c(CCCOS(C)(=O)=O)c2ccc(Cl)c(-c3c(COCc4cc(CSc5cc(O)c6ccccc6c5)n(CC5CCCCO5)n4)nn(C)c3C)c2n1C.
What is the InChIKey of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate?
The InChIKey is MYGSHLUWRYRLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN5O8S2/c1-26-38(39-35(43)16-15-34-33(14-10-18-56-58(5,51)52)41(42(50)53-4)46(2)40(34)39)36(45-47(26)3)24-54-23-28-20-29(48(44-28)22-30-12-8-9-17-55-30)25-57-31-19-27-11-6-7-13-32(27)37(49)21-31/h6-7,11,13,15-16,19-21,30,49H,8-10,12,14,17-18,22-25H2,1-5H3.
What are the key properties of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate?
methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate has a molecular weight of 850.46 g/mol, XLogP of 7.87, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 170069830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).