1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid

C69H83N9O12S — CID 91008831

IUPAC1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(C)c(NC(=O)C(C(=O)N2CCc3ccccc32)n2cc(C(=O)O)cn2)c1.CCCCCCCCOc1ccc(Oc2ccccc2NC(=O)C(C(=O)N2CCc3ccccc32)n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C35H38N4O6.C34H45N5O6S/c1-2-3-4-5-6-11-22-44-27-16-18-28(19-17-27)45-31-15-10-8-13-29(31)37-33(40)32(39-24-26(23-36-39)35(42)43)34(41)38-21-20-25-12-7-9-14-30(25)38;1-3-4-5-6-7-8-9-10-11-14-20-36-46(44,45)28-18-17-25(2)29(22-28)37-32(40)31(39-24-27(23-35-39)34(42)43)33(41)38-21-19-26-15-12-13-16-30(26)38/h7-10,12-19,23-24,32H,2-6,11,20-22H2,1H3,(H,37,40)(H,42,43);12-13,15-18,22-24,31,36H,3-11,14,19-21H2,1-2H3,(H,37,40)(H,42,43)
InChIKeyZOCXUBUISWWCMY-UHFFFAOYSA-N
MW1262.54 g/mol
LogP12.74
Rot. Bonds33

About 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 91008831) has the molecular formula C69H83N9O12S and a molecular weight of 1262.54 g/mol. Its IUPAC name is 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID91008831
Molecular FormulaC69H83N9O12S
Molecular Weight1262.54 g/mol
Exact Mass1261.59
IUPAC Name1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(C)c(NC(=O)C(C(=O)N2CCc3ccccc32)n2cc(C(=O)O)cn2)c1.CCCCCCCCOc1ccc(Oc2ccccc2NC(=O)C(C(=O)N2CCc3ccccc32)n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C35H38N4O6.C34H45N5O6S/c1-2-3-4-5-6-11-22-44-27-16-18-28(19-17-27)45-31-15-10-8-13-29(31)37-33(40)32(39-24-26(23-36-39)35(42)43)34(41)38-21-20-25-12-7-9-14-30(25)38;1-3-4-5-6-7-8-9-10-11-14-20-36-46(44,45)28-18-17-25(2)29(22-28)37-32(40)31(39-24-27(23-35-39)34(42)43)33(41)38-21-19-26-15-12-13-16-30(26)38/h7-10,12-19,23-24,32H,2-6,11,20-22H2,1H3,(H,37,40)(H,42,43);12-13,15-18,22-24,31,36H,3-11,14,19-21H2,1-2H3,(H,37,40)(H,42,43)
InChIKeyZOCXUBUISWWCMY-UHFFFAOYSA-N
XLogP12.74
TPSA273.69 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.54
LogP ≤ 512.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

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CID 100561594
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
2-(2-butoxyanilino)-1-(2,3-dihydroindol-1-yl)ethanone
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CID 100820311

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid (CID 91008831) is 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid is CCCCCCCCCCCCNS(=O)(=O)c1ccc(C)c(NC(=O)C(C(=O)N2CCc3ccccc32)n2cc(C(=O)O)cn2)c1.CCCCCCCCOc1ccc(Oc2ccccc2NC(=O)C(C(=O)N2CCc3ccccc32)n2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is ZOCXUBUISWWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6.C34H45N5O6S/c1-2-3-4-5-6-11-22-44-27-16-18-28(19-17-27)45-31-15-10-8-13-29(31)37-33(40)32(39-24-26(23-36-39)35(42)43)34(41)38-21-20-25-12-7-9-14-30(25)38;1-3-4-5-6-7-8-9-10-11-14-20-36-46(44,45)28-18-17-25(2)29(22-28)37-32(40)31(39-24-27(23-35-39)34(42)43)33(41)38-21-19-26-15-12-13-16-30(26)38/h7-10,12-19,23-24,32H,2-6,11,20-22H2,1H3,(H,37,40)(H,42,43);12-13,15-18,22-24,31,36H,3-11,14,19-21H2,1-2H3,(H,37,40)(H,42,43).
What are the key properties of 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 1262.54 g/mol, XLogP of 12.74, 33 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 91008831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).