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

C30H20F3N3O3S — CID 123539142

IUPAC4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(S(=O)(=O)c2c(-c3ccc(C=O)c(C(F)(F)F)c3)cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c23)cc1
InChIInChI=1S/C30H20F3N3O3S/c1-17-2-7-22(8-3-17)40(38,39)28-24(19-4-5-21(16-37)25(13-19)30(31,32)33)15-36-29-27(28)23(14-35-29)18-6-9-26-20(12-18)10-11-34-26/h2-16,34H,1H3,(H,35,36)
InChIKeyJUSXPLQSWBAWAK-UHFFFAOYSA-N
MW559.57 g/mol
LogP7.35
Rot. Bonds5

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

4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 123539142) has the molecular formula C30H20F3N3O3S and a molecular weight of 559.57 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-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde
PubChem CID123539142
Molecular FormulaC30H20F3N3O3S
Molecular Weight559.57 g/mol
Exact Mass559.12
IUPAC Name4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(S(=O)(=O)c2c(-c3ccc(C=O)c(C(F)(F)F)c3)cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c23)cc1
InChIInChI=1S/C30H20F3N3O3S/c1-17-2-7-22(8-3-17)40(38,39)28-24(19-4-5-21(16-37)25(13-19)30(31,32)33)15-36-29-27(28)23(14-35-29)18-6-9-26-20(12-18)10-11-34-26/h2-16,34H,1H3,(H,35,36)
InChIKeyJUSXPLQSWBAWAK-UHFFFAOYSA-N
XLogP7.35
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
CID 52914938
4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
CID 146281455
4-(3-(1H-indol-5-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 72711440
US10485800, Cmpd ID AH
CID 154700345
4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
CID 146281460
4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
CID 146281465
5-(3-ethylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
CID 25017533
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
CID 16041815
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-9H-pyrido[2,3-b]indole-7-carboxamide
CID 16124102
N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368797
N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368798
N-[2,4-difluoro-3-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368918

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-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde (CID 123539142) is 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde.
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-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde is Cc1ccc(S(=O)(=O)c2c(-c3ccc(C=O)c(C(F)(F)F)c3)cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c23)cc1.
What is the InChIKey of 4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is JUSXPLQSWBAWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N3O3S/c1-17-2-7-22(8-3-17)40(38,39)28-24(19-4-5-21(16-37)25(13-19)30(31,32)33)15-36-29-27(28)23(14-35-29)18-6-9-26-20(12-18)10-11-34-26/h2-16,34H,1H3,(H,35,36).
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-(trifluoromethyl)benzaldehyde?
4-[3-(1H-indol-5-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 559.57 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 123539142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).