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

C42H48ClN5O8S2 — CID 135346808

IUPAC6-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
SMILESCn1nc(CSCc2c(-c3c(Cl)ccc4c(CCCOS(C)(=O)=O)c(C(=O)O)n(C)c34)c(COC3CCCCO3)nn2C)cc1CCc1cc(O)c2ccccc2c1
InChIInChI=1S/C42H48ClN5O8S2/c1-46-40-32(31(41(46)42(50)51)12-9-19-56-58(4,52)53)16-17-33(43)38(40)39-34(23-55-37-13-7-8-18-54-37)45-48(3)35(39)25-57-24-28-22-29(47(2)44-28)15-14-26-20-27-10-5-6-11-30(27)36(49)21-26/h5-6,10-11,16-17,20-22,37,49H,7-9,12-15,18-19,23-25H2,1-4H3,(H,50,51)
InChIKeyHWNWGAZHTQFPJL-UHFFFAOYSA-N
MW850.46 g/mol
LogP7.69
Rot. Bonds17

About 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

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 (PubChem CID 135346808) has the molecular formula C42H48ClN5O8S2 and a molecular weight of 850.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID135346808
Molecular FormulaC42H48ClN5O8S2
Molecular Weight850.46 g/mol
Exact Mass849.26
IUPAC Name6-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
SMILESCn1nc(CSCc2c(-c3c(Cl)ccc4c(CCCOS(C)(=O)=O)c(C(=O)O)n(C)c34)c(COC3CCCCO3)nn2C)cc1CCc1cc(O)c2ccccc2c1
InChIInChI=1S/C42H48ClN5O8S2/c1-46-40-32(31(41(46)42(50)51)12-9-19-56-58(4,52)53)16-17-33(43)38(40)39-34(23-55-37-13-7-8-18-54-37)45-48(3)35(39)25-57-24-28-22-29(47(2)44-28)15-14-26-20-27-10-5-6-11-30(27)36(49)21-26/h5-6,10-11,16-17,20-22,37,49H,7-9,12-15,18-19,23-25H2,1-4H3,(H,50,51)
InChIKeyHWNWGAZHTQFPJL-UHFFFAOYSA-N
XLogP7.69
TPSA159.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.46
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid
CID 135346803
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
methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate
CID 162363549
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
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
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-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 164761865
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methylsulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
CID 162533101
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 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-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 155257743
methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 156833585
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(CSCc2c(-c3c(Cl)ccc4c(CCCOS(C)(=O)=O)c(C(=O)O)n(C)c34)c(COC3CCCCO3)nn2C)cc1CCc1cc(O)c2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is HWNWGAZHTQFPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN5O8S2/c1-46-40-32(31(41(46)42(50)51)12-9-19-56-58(4,52)53)16-17-33(43)38(40)39-34(23-55-37-13-7-8-18-54-37)45-48(3)35(39)25-57-24-28-22-29(47(2)44-28)15-14-26-20-27-10-5-6-11-30(27)36(49)21-26/h5-6,10-11,16-17,20-22,37,49H,7-9,12-15,18-19,23-25H2,1-4H3,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 850.46 g/mol, XLogP of 7.69, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135346808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).