3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole

C39H36N2O3S — CID 56977583

IUPAC3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
SMILESCc1cn(Cc2ccc(S(C)(=O)=O)cc2)c2cc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)ccc12
InChIInChI=1S/C39H36N2O3S/c1-28-25-41(26-30-8-13-36(14-9-30)45(2,42)43)38-21-34(11-15-37(28)38)39(22-29-16-18-40-19-17-29)23-32-10-12-35(20-33(32)24-39)44-27-31-6-4-3-5-7-31/h3-21,25H,22-24,26-27H2,1-2H3
InChIKeyHOPVEHHXBNYZJU-UHFFFAOYSA-N
MW612.80 g/mol
LogP7.65
Rot. Bonds9

About 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole

3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole (PubChem CID 56977583) has the molecular formula C39H36N2O3S and a molecular weight of 612.80 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole.

Molecular Properties

Compound Name3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
PubChem CID56977583
Molecular FormulaC39H36N2O3S
Molecular Weight612.80 g/mol
Exact Mass612.24
IUPAC Name3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
SMILESCc1cn(Cc2ccc(S(C)(=O)=O)cc2)c2cc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)ccc12
InChIInChI=1S/C39H36N2O3S/c1-28-25-41(26-30-8-13-36(14-9-30)45(2,42)43)38-21-34(11-15-37(28)38)39(22-29-16-18-40-19-17-29)23-32-10-12-35(20-33(32)24-39)44-27-31-6-4-3-5-7-31/h3-21,25H,22-24,26-27H2,1-2H3
InChIKeyHOPVEHHXBNYZJU-UHFFFAOYSA-N
XLogP7.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Benzenesulfonyl)-3-[(4-methoxyphenyl)-[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]indole
CID 16124748
1-[(4-Fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 57026364
(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene
CID 138964027
5-[3-(4-Methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-2-yl]-6-phenylmethoxyquinoline
CID 164683381
1-(4-t-Butylphenylsulfonyl)-5-cyclohexyloxy-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)indole
CID 23288161
2-[3-Methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53779334
2-[3-Methyl-1-[(4-methylsulfonylphenyl)methyl]indol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 54155265
2-[3-Methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 54431193
3-Methyl-1-(2-methylpropyl)-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 54456654
1-(Cyclohexylmethyl)-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 54460623
1-[(4-Chlorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 57079790
1-Heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 57182457

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The IUPAC name of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole (CID 56977583) is 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole.
What is the SMILES notation for 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The canonical SMILES for 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole is Cc1cn(Cc2ccc(S(C)(=O)=O)cc2)c2cc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)ccc12.
What is the InChIKey of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The InChIKey is HOPVEHHXBNYZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O3S/c1-28-25-41(26-30-8-13-36(14-9-30)45(2,42)43)38-21-34(11-15-37(28)38)39(22-29-16-18-40-19-17-29)23-32-10-12-35(20-33(32)24-39)44-27-31-6-4-3-5-7-31/h3-21,25H,22-24,26-27H2,1-2H3.
What are the key properties of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole has a molecular weight of 612.80 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole is sourced from PubChem (CID 56977583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).