propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate

C27H28N2O6S2 — CID 15991189

IUPACpropan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)OC(C)C)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2O6S2/c1-17(2)35-27(30)26-20(5)29(37(33,34)23-13-8-19(4)9-14-23)25-15-10-21(16-24(25)26)28-36(31,32)22-11-6-18(3)7-12-22/h6-17,28H,1-5H3
InChIKeyQYXZQKVANFTBAV-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.17
Rot. Bonds7

About propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate

propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate (PubChem CID 15991189) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
PubChem CID15991189
Molecular FormulaC27H28N2O6S2
Molecular Weight540.66 g/mol
Exact Mass540.14
IUPAC Namepropan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)OC(C)C)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2O6S2/c1-17(2)35-27(30)26-20(5)29(37(33,34)23-13-8-19(4)9-14-23)25-15-10-21(16-24(25)26)28-36(31,32)22-11-6-18(3)7-12-22/h6-17,28H,1-5H3
InChIKeyQYXZQKVANFTBAV-UHFFFAOYSA-N
XLogP5.17
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-methyl-1-[(4-methylphenyl)sulfonyl]-5-{[(4-methylphenyl)sulfonyl]amino}-1H-indole-3-carboxylate
CID 1137596
Ethyl 1-[(2,4-dimethylphenyl)sulfonyl]-5-{[(2,4-dimethylphenyl)sulfonyl]amino}-2-methylindole-3-carboxylate
CID 1183805
2-Methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
CID 2385301
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2410032
Nod-IN-1
CID 14783456
4-methyl-N-[9-(4-methylphenyl)sulfonyl-5-oxo-7,8-dihydro-6H-carbazol-3-yl]benzenesulfonamide
CID 1105985
N-[3-Acetyl-1-(4-ethoxybenzenesulfonyl)-2-methyl-1H-indol-5-YL]-4-ethoxybenzene-1-sulfonamide
CID 1183806
Ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate
CID 2742841
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, 1-methylethyl ester
CID 10914874
Ethyl 3-(2,3,4,9-tetrahydro-1H-carbazole-6-sulfonamido)benzoate
CID 16021234
methyl 4-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylsulfonyl)amino]benzoate
CID 16021296
4-ethoxy-N-[9-(4-ethoxyphenyl)sulfonyl-5-oxo-7,8-dihydro-6H-carbazol-3-yl]benzenesulfonamide
CID 1016060

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate (CID 15991189) is propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)OC(C)C)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The InChIKey is QYXZQKVANFTBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-17(2)35-27(30)26-20(5)29(37(33,34)23-13-8-19(4)9-14-23)25-15-10-21(16-24(25)26)28-36(31,32)22-11-6-18(3)7-12-22/h6-17,28H,1-5H3.
What are the key properties of propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate is sourced from PubChem (CID 15991189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).