2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one

C27H25NO3S — CID 102141822

IUPAC2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(C4CCCC4=O)c(C)ccc32)cc1
InChIInChI=1S/C27H25NO3S/c1-18-11-14-21(15-12-18)32(30,31)28-24-16-13-19(2)27(22-9-6-10-26(22)29)23(24)17-25(28)20-7-4-3-5-8-20/h3-5,7-8,11-17,22H,6,9-10H2,1-2H3
InChIKeyDEMWAPMIFNIMHW-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.00
Rot. Bonds4

About 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one

2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one (PubChem CID 102141822) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one
PubChem CID102141822
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(C4CCCC4=O)c(C)ccc32)cc1
InChIInChI=1S/C27H25NO3S/c1-18-11-14-21(15-12-18)32(30,31)28-24-16-13-19(2)27(22-9-6-10-26(22)29)23(24)17-25(28)20-7-4-3-5-8-20/h3-5,7-8,11-17,22H,6,9-10H2,1-2H3
InChIKeyDEMWAPMIFNIMHW-UHFFFAOYSA-N
XLogP6.00
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 138983532
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
9-[9-(benzenesulfonyl)-6-(3,6-diphenylcarbazol-9-yl)carbazol-3-yl]-3,6-diphenylcarbazole
CID 88878835
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylindole
CID 23546844
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
1,2,4-trimethyl-9-(4-methylphenyl)sulfonyl-6-(2,4,6-trimethylphenyl)carbazole
CID 177459365
5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
CID 175784611

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one?
The IUPAC name of 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one (CID 102141822) is 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one?
The canonical SMILES for 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one is Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3c(C4CCCC4=O)c(C)ccc32)cc1.
What is the InChIKey of 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one?
The InChIKey is DEMWAPMIFNIMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-18-11-14-21(15-12-18)32(30,31)28-24-16-13-19(2)27(22-9-6-10-26(22)29)23(24)17-25(28)20-7-4-3-5-8-20/h3-5,7-8,11-17,22H,6,9-10H2,1-2H3.
What are the key properties of 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one?
2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one has a molecular weight of 443.57 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one is sourced from PubChem (CID 102141822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).