2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

C38H30N2O5S — CID 54431193

IUPAC2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3ccc(C4(Cc5ccncc5)C(=O)c5ccc(OCc6ccccc6)cc5C4=O)cc32)cc1
InChIInChI=1S/C38H30N2O5S/c1-25-8-12-31(13-9-25)46(43,44)40-23-26(2)32-14-10-29(20-35(32)40)38(22-27-16-18-39-19-17-27)36(41)33-15-11-30(21-34(33)37(38)42)45-24-28-6-4-3-5-7-28/h3-21,23H,22,24H2,1-2H3
InChIKeyWHPHBZJGQXAVAI-UHFFFAOYSA-N
MW626.73 g/mol
LogP7.03
Rot. Bonds8

About 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54431193) has the molecular formula C38H30N2O5S and a molecular weight of 626.73 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54431193
Molecular FormulaC38H30N2O5S
Molecular Weight626.73 g/mol
Exact Mass626.19
IUPAC Name2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3ccc(C4(Cc5ccncc5)C(=O)c5ccc(OCc6ccccc6)cc5C4=O)cc32)cc1
InChIInChI=1S/C38H30N2O5S/c1-25-8-12-31(13-9-25)46(43,44)40-23-26(2)32-14-10-29(20-35(32)40)38(22-27-16-18-39-19-17-27)36(41)33-15-11-30(21-34(33)37(38)42)45-24-28-6-4-3-5-7-28/h3-21,23H,22,24H2,1-2H3
InChIKeyWHPHBZJGQXAVAI-UHFFFAOYSA-N
XLogP7.03
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53769389
2-[3-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 53807524
2-[1-[(4-Fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53878540
2-[1-[(4-Fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 54273965
(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one
CID 162414564
(3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one
CID 164683409
(4-methoxy-phenyl)-[1-[(4-methyl phenyl)-sulfonyl]-1H-indol-4-yl]-methanone
CID 14880458
2-[1-(3-Cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53637851
2-[3-Methyl-1-(naphthalen-2-ylmethyl)indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 53645871
2-[3-Methyl-1-(3-phenylpropyl)indol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53655514
2-[1-[(4-Methoxyphenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53751440
2-[3-Methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53779334

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54431193) is 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is Cc1ccc(S(=O)(=O)n2cc(C)c3ccc(C4(Cc5ccncc5)C(=O)c5ccc(OCc6ccccc6)cc5C4=O)cc32)cc1.
What is the InChIKey of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is WHPHBZJGQXAVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O5S/c1-25-8-12-31(13-9-25)46(43,44)40-23-26(2)32-14-10-29(20-35(32)40)38(22-27-16-18-39-19-17-27)36(41)33-15-11-30(21-34(33)37(38)42)45-24-28-6-4-3-5-7-28/h3-21,23H,22,24H2,1-2H3.
What are the key properties of 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 626.73 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54431193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).