1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile

C25H20N4O2S — CID 146537436

IUPAC1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc4c(c3)C3(CC3)CN4)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C25H20N4O2S/c1-16-2-5-19(6-3-16)32(30,31)29-14-21(20-10-17(12-26)4-7-23(20)29)18-11-22-24(27-13-18)28-15-25(22)8-9-25/h2-7,10-11,13-14H,8-9,15H2,1H3,(H,27,28)
InChIKeyDRMKGGGEVVHAJQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.58
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile

1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile (PubChem CID 146537436) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile
PubChem CID146537436
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc4c(c3)C3(CC3)CN4)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C25H20N4O2S/c1-16-2-5-19(6-3-16)32(30,31)29-14-21(20-10-17(12-26)4-7-23(20)29)18-11-22-24(27-13-18)28-15-25(22)8-9-25/h2-7,10-11,13-14H,8-9,15H2,1H3,(H,27,28)
InChIKeyDRMKGGGEVVHAJQ-UHFFFAOYSA-N
XLogP4.58
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
2-[(E)-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]methylideneamino]guanidine
CID 52946223
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile
CID 141355126
1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 146826514
3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
CID 122536974
5-[5-(isocyanomethyl)-1H-indol-3-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]
CID 166034655
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
6-[[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.1]heptanyl]amino]pyridine-3-carbonitrile
CID 118481347

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile (CID 146537436) is 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3cnc4c(c3)C3(CC3)CN4)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile?
The InChIKey is DRMKGGGEVVHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16-2-5-19(6-3-16)32(30,31)29-14-21(20-10-17(12-26)4-7-23(20)29)18-11-22-24(27-13-18)28-15-25(22)8-9-25/h2-7,10-11,13-14H,8-9,15H2,1H3,(H,27,28).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile?
1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-ylindole-5-carbonitrile is sourced from PubChem (CID 146537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).