[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone

C40H33N5O4S — CID 172890242

IUPAC[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C(=O)N4CCN(C(=O)c5c[nH]c6nc(-c7ccccc7)ccc56)CC4)c3)c3ccccc32)cc1
InChIInChI=1S/C40H33N5O4S/c1-27-14-16-31(17-15-27)50(48,49)45-26-35(32-12-5-6-13-37(32)45)29-10-7-11-30(24-29)39(46)43-20-22-44(23-21-43)40(47)34-25-41-38-33(34)18-19-36(42-38)28-8-3-2-4-9-28/h2-19,24-26H,20-23H2,1H3,(H,41,42)
InChIKeyXQKYXDCZPPIJQR-UHFFFAOYSA-N
MW679.80 g/mol
LogP7.00
Rot. Bonds6

About [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone

[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 172890242) has the molecular formula C40H33N5O4S and a molecular weight of 679.80 g/mol. Its IUPAC name is [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID172890242
Molecular FormulaC40H33N5O4S
Molecular Weight679.80 g/mol
Exact Mass679.23
IUPAC Name[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C(=O)N4CCN(C(=O)c5c[nH]c6nc(-c7ccccc7)ccc56)CC4)c3)c3ccccc32)cc1
InChIInChI=1S/C40H33N5O4S/c1-27-14-16-31(17-15-27)50(48,49)45-26-35(32-12-5-6-13-37(32)45)29-10-7-11-30(24-29)39(46)43-20-22-44(23-21-43)40(47)34-25-41-38-33(34)18-19-36(42-38)28-8-3-2-4-9-28/h2-19,24-26H,20-23H2,1H3,(H,41,42)
InChIKeyXQKYXDCZPPIJQR-UHFFFAOYSA-N
XLogP7.00
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975205
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855815
[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 67023311
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806653
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
[3-[[(6-fluoro-2-pyridinyl)amino]methyl]azetidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975016
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
N-[(E)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 146000657
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone (CID 172890242) is [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C(=O)N4CCN(C(=O)c5c[nH]c6nc(-c7ccccc7)ccc56)CC4)c3)c3ccccc32)cc1.
What is the InChIKey of [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is XQKYXDCZPPIJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5O4S/c1-27-14-16-31(17-15-27)50(48,49)45-26-35(32-12-5-6-13-37(32)45)29-10-7-11-30(24-29)39(46)43-20-22-44(23-21-43)40(47)34-25-41-38-33(34)18-19-36(42-38)28-8-3-2-4-9-28/h2-19,24-26H,20-23H2,1H3,(H,41,42).
What are the key properties of [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone?
[3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 679.80 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-methylphenyl)sulfonylindol-3-yl]phenyl]-[4-(6-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 172890242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).