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

C39H32N2O5S — CID 54155265

IUPAC2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(Cc2ccc(S(C)(=O)=O)cc2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C39H32N2O5S/c1-26-23-41(24-28-8-12-32(13-9-28)47(2,44)45)36-20-30(10-14-33(26)36)39(22-27-16-18-40-19-17-27)37(42)34-15-11-31(21-35(34)38(39)43)46-25-29-6-4-3-5-7-29/h3-21,23H,22,24-25H2,1-2H3
InChIKeyOKPHNSSNSCIUOA-UHFFFAOYSA-N
MW640.76 g/mol
LogP6.94
Rot. Bonds9

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

2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54155265) has the molecular formula C39H32N2O5S and a molecular weight of 640.76 g/mol. Its IUPAC name is 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54155265
Molecular FormulaC39H32N2O5S
Molecular Weight640.76 g/mol
Exact Mass640.20
IUPAC Name2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(Cc2ccc(S(C)(=O)=O)cc2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C39H32N2O5S/c1-26-23-41(24-28-8-12-32(13-9-28)47(2,44)45)36-20-30(10-14-33(26)36)39(22-27-16-18-40-19-17-27)37(42)34-15-11-31(21-35(34)38(39)43)46-25-29-6-4-3-5-7-29/h3-21,23H,22,24-25H2,1-2H3
InChIKeyOKPHNSSNSCIUOA-UHFFFAOYSA-N
XLogP6.94
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54155265) is 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is Cc1cn(Cc2ccc(S(C)(=O)=O)cc2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12.
What is the InChIKey of 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is OKPHNSSNSCIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O5S/c1-26-23-41(24-28-8-12-32(13-9-28)47(2,44)45)36-20-30(10-14-33(26)36)39(22-27-16-18-40-19-17-27)37(42)34-15-11-31(21-35(34)38(39)43)46-25-29-6-4-3-5-7-29/h3-21,23H,22,24-25H2,1-2H3.
What are the key properties of 2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 640.76 g/mol, XLogP of 6.94, 9 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-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54155265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).