4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde

C30H22N2O3S — CID 87402518

IUPAC4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)ccc32)cc1
InChIInChI=1S/C30H22N2O3S/c1-20-2-10-26(11-3-20)36(34,35)32-18-28(24-8-12-29-25(16-24)14-15-31-29)27-17-23(9-13-30(27)32)22-6-4-21(19-33)5-7-22/h2-19,31H,1H3
InChIKeyWYHHFKSLSAHHLB-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.81
Rot. Bonds5

About 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde

4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde (PubChem CID 87402518) has the molecular formula C30H22N2O3S and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde
PubChem CID87402518
Molecular FormulaC30H22N2O3S
Molecular Weight490.58 g/mol
Exact Mass490.14
IUPAC Name4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)ccc32)cc1
InChIInChI=1S/C30H22N2O3S/c1-20-2-10-26(11-3-20)36(34,35)32-18-28(24-8-12-29-25(16-24)14-15-31-29)27-17-23(9-13-30(27)32)22-6-4-21(19-33)5-7-22/h2-19,31H,1H3
InChIKeyWYHHFKSLSAHHLB-UHFFFAOYSA-N
XLogP6.81
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde?
The IUPAC name of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde (CID 87402518) is 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde?
The canonical SMILES for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)ccc32)cc1.
What is the InChIKey of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde?
The InChIKey is WYHHFKSLSAHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O3S/c1-20-2-10-26(11-3-20)36(34,35)32-18-28(24-8-12-29-25(16-24)14-15-31-29)27-17-23(9-13-30(27)32)22-6-4-21(19-33)5-7-22/h2-19,31H,1H3.
What are the key properties of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde?
4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde has a molecular weight of 490.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde is sourced from PubChem (CID 87402518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).