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

C30H23N3O4S — CID 123430375

IUPAC4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2S(=O)(=O)c2ccc(C)cc2)ccc1C=O
InChIInChI=1S/C30H23N3O4S/c1-18-3-8-23(9-4-18)38(35,36)29-25(20-5-6-22(17-34)27(14-20)37-2)16-33-30-28(29)24(15-32-30)19-7-10-26-21(13-19)11-12-31-26/h3-17,31H,1-2H3,(H,32,33)
InChIKeyGNCQMFVSZIMCAT-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.34
Rot. Bonds6

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

4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde (PubChem CID 123430375) has the molecular formula C30H23N3O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde
PubChem CID123430375
Molecular FormulaC30H23N3O4S
Molecular Weight521.60 g/mol
Exact Mass521.14
IUPAC Name4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2S(=O)(=O)c2ccc(C)cc2)ccc1C=O
InChIInChI=1S/C30H23N3O4S/c1-18-3-8-23(9-4-18)38(35,36)29-25(20-5-6-22(17-34)27(14-20)37-2)16-33-30-28(29)24(15-32-30)19-7-10-26-21(13-19)11-12-31-26/h3-17,31H,1-2H3,(H,32,33)
InChIKeyGNCQMFVSZIMCAT-UHFFFAOYSA-N
XLogP6.34
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 20784606
2-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 21107310
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 22477210
3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid
CID 22477628
[3-[4-[methyl-(2-pyridin-2-ylacetyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
CID 58790668
[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
CID 58790670
[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
CID 58790699
methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 58790761
methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 58790824
[3-[4-(methylamino)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
CID 58790898
[3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
CID 58790951
[4-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(2,5-dimethoxyphenyl)methanone
CID 69974189

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
The IUPAC name of 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde (CID 123430375) is 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde is COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2S(=O)(=O)c2ccc(C)cc2)ccc1C=O.
What is the InChIKey of 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
The InChIKey is GNCQMFVSZIMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4S/c1-18-3-8-23(9-4-18)38(35,36)29-25(20-5-6-22(17-34)27(14-20)37-2)16-33-30-28(29)24(15-32-30)19-7-10-26-21(13-19)11-12-31-26/h3-17,31H,1-2H3,(H,32,33).
What are the key properties of 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde?
4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde has a molecular weight of 521.60 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxybenzaldehyde is sourced from PubChem (CID 123430375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).