4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde

C30H23N3O4S — CID 86691663

IUPAC4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc4[nH]ccc4c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C=O
InChIInChI=1S/C30H23N3O4S/c1-19-3-8-25(9-4-19)38(35,36)33-17-27(21-7-10-28-22(13-21)11-12-31-28)26-14-24(16-32-30(26)33)20-5-6-23(18-34)29(15-20)37-2/h3-18,31H,1-2H3
InChIKeyOELQCUDISVWTRM-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.22
Rot. Bonds6

About 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde

4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde (PubChem CID 86691663) has the molecular formula C30H23N3O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde
PubChem CID86691663
Molecular FormulaC30H23N3O4S
Molecular Weight521.60 g/mol
Exact Mass521.14
IUPAC Name4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc4[nH]ccc4c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C=O
InChIInChI=1S/C30H23N3O4S/c1-19-3-8-25(9-4-19)38(35,36)33-17-27(21-7-10-28-22(13-21)11-12-31-28)26-14-24(16-32-30(26)33)20-5-6-23(18-34)29(15-20)37-2/h3-18,31H,1-2H3
InChIKeyOELQCUDISVWTRM-UHFFFAOYSA-N
XLogP6.22
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
The IUPAC name of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde (CID 86691663) is 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde is COc1cc(-c2cnc3c(c2)c(-c2ccc4[nH]ccc4c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1C=O.
What is the InChIKey of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
The InChIKey is OELQCUDISVWTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4S/c1-19-3-8-25(9-4-19)38(35,36)33-17-27(21-7-10-28-22(13-21)11-12-31-28)26-14-24(16-32-30(26)33)20-5-6-23(18-34)29(15-20)37-2/h3-18,31H,1-2H3.
What are the key properties of 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde has a molecular weight of 521.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde is sourced from PubChem (CID 86691663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).