3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one

C33H27N3O3S — CID 42643581

IUPAC3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(c3c[nH]c4ccc(C)cc34)(c3c[nH]c4ccc(C)cc34)c3ccccc32)cc1
InChIInChI=1S/C33H27N3O3S/c1-20-8-12-23(13-9-20)40(38,39)36-31-7-5-4-6-26(31)33(32(36)37,27-18-34-29-14-10-21(2)16-24(27)29)28-19-35-30-15-11-22(3)17-25(28)30/h4-19,34-35H,1-3H3
InChIKeyBSABKPDFLOBPQS-UHFFFAOYSA-N
MW545.66 g/mol
LogP6.64
Rot. Bonds4

About 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one

3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one (PubChem CID 42643581) has the molecular formula C33H27N3O3S and a molecular weight of 545.66 g/mol. Its IUPAC name is 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one.

Molecular Properties

Compound Name3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one
PubChem CID42643581
Molecular FormulaC33H27N3O3S
Molecular Weight545.66 g/mol
Exact Mass545.18
IUPAC Name3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(c3c[nH]c4ccc(C)cc34)(c3c[nH]c4ccc(C)cc34)c3ccccc32)cc1
InChIInChI=1S/C33H27N3O3S/c1-20-8-12-23(13-9-20)40(38,39)36-31-7-5-4-6-26(31)33(32(36)37,27-18-34-29-14-10-21(2)16-24(27)29)28-19-35-30-15-11-22(3)17-25(28)30/h4-19,34-35H,1-3H3
InChIKeyBSABKPDFLOBPQS-UHFFFAOYSA-N
XLogP6.64
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2883607
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2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 15511974
4-pentyl-N-{2-[5-(1H-pyrrol-2-yl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825397
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 9808288
2-(5-carbamimidoyl-1H-indol-3-yl)-N-[2-iodo-4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10840852
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-butan-1-one
CID 44293377
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(2-pyridin-4-yl-ethylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44321290
2-(5-Carbamimidoyl-1H-indol-3-yl)-N-methyl-N-(2''-sulfamoyl-biphenyl-4-yl)-acetamide
CID 10623890
2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(2''-propylsulfamoyl-biphenyl-4-yl)-acetamide
CID 10696389
2,3-Dihydro-3-(1H-indol-3-ylmethylene)-2-oxo-1H-indole-5-sulfonamide
CID 22978714
1-(7-azabicyclo[2.2.1]hept-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[4-(pyridin-3-yl)butylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 44215053

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one?
The IUPAC name of 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one (CID 42643581) is 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one.
What is the SMILES notation for 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one?
The canonical SMILES for 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(c3c[nH]c4ccc(C)cc34)(c3c[nH]c4ccc(C)cc34)c3ccccc32)cc1.
What is the InChIKey of 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one?
The InChIKey is BSABKPDFLOBPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3S/c1-20-8-12-23(13-9-20)40(38,39)36-31-7-5-4-6-26(31)33(32(36)37,27-18-34-29-14-10-21(2)16-24(27)29)28-19-35-30-15-11-22(3)17-25(28)30/h4-19,34-35H,1-3H3.
What are the key properties of 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one?
3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one has a molecular weight of 545.66 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one is sourced from PubChem (CID 42643581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).