3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one

C34H27NO3S — CID 73057636

IUPAC3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)n2c(CCC(=O)c3cccc4ccccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C34H27NO3S/c1-24-18-20-27(21-19-24)39(37,38)35-31-17-8-7-15-30(31)34(26-11-3-2-4-12-26)32(35)22-23-33(36)29-16-9-13-25-10-5-6-14-28(25)29/h2-21H,22-23H2,1H3
InChIKeyJCPOHNIHXQBCKO-UHFFFAOYSA-N
MW529.66 g/mol
LogP7.82
Rot. Bonds7

About 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one

3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one (PubChem CID 73057636) has the molecular formula C34H27NO3S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
PubChem CID73057636
Molecular FormulaC34H27NO3S
Molecular Weight529.66 g/mol
Exact Mass529.17
IUPAC Name3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)n2c(CCC(=O)c3cccc4ccccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C34H27NO3S/c1-24-18-20-27(21-19-24)39(37,38)35-31-17-8-7-15-30(31)34(26-11-3-2-4-12-26)32(35)22-23-33(36)29-16-9-13-25-10-5-6-14-28(25)29/h2-21H,22-23H2,1H3
InChIKeyJCPOHNIHXQBCKO-UHFFFAOYSA-N
XLogP7.82
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
CID 102150027
1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
CID 101451800
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole
CID 162398288
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
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
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one (CID 73057636) is 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one is Cc1ccc(S(=O)(=O)n2c(CCC(=O)c3cccc4ccccc34)c(-c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one?
The InChIKey is JCPOHNIHXQBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO3S/c1-24-18-20-27(21-19-24)39(37,38)35-31-17-8-7-15-30(31)34(26-11-3-2-4-12-26)32(35)22-23-33(36)29-16-9-13-25-10-5-6-14-28(25)29/h2-21H,22-23H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one?
3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one has a molecular weight of 529.66 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one is sourced from PubChem (CID 73057636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).