(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one

C38H33NO4S — CID 164683408

IUPAC(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one
SMILESCOc1ccc2ccccc2c1-c1c(C[C@@]2(C)CC(=O)c3cc(C)ccc32)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H33NO4S/c1-24-13-17-27(18-14-24)44(41,42)39-33-12-8-7-11-29(33)31(22-38(3)23-34(40)30-21-25(2)15-19-32(30)38)37(39)36-28-10-6-5-9-26(28)16-20-35(36)43-4/h5-21H,22-23H2,1-4H3/t38-/m0/s1
InChIKeyAGFPJTRMYJVJHP-LHEWISCISA-N
MW599.75 g/mol
LogP8.41
Rot. Bonds6

About (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one

(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one (PubChem CID 164683408) has the molecular formula C38H33NO4S and a molecular weight of 599.75 g/mol. Its IUPAC name is (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one.

Molecular Properties

Compound Name(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one
PubChem CID164683408
Molecular FormulaC38H33NO4S
Molecular Weight599.75 g/mol
Exact Mass599.21
IUPAC Name(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one
SMILESCOc1ccc2ccccc2c1-c1c(C[C@@]2(C)CC(=O)c3cc(C)ccc32)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H33NO4S/c1-24-13-17-27(18-14-24)44(41,42)39-33-12-8-7-11-29(33)31(22-38(3)23-34(40)30-21-25(2)15-19-32(30)38)37(39)36-28-10-6-5-9-26(28)16-20-35(36)43-4/h5-21H,22-23H2,1-4H3/t38-/m0/s1
InChIKeyAGFPJTRMYJVJHP-LHEWISCISA-N
XLogP8.41
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one
CID 175094146
(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
CID 156633024
(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
CID 175090718
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
2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332
propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
CID 51357786
5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one
CID 162517230
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one?
The IUPAC name of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one (CID 164683408) is (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one.
What is the SMILES notation for (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one?
The canonical SMILES for (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one is COc1ccc2ccccc2c1-c1c(C[C@@]2(C)CC(=O)c3cc(C)ccc32)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one?
The InChIKey is AGFPJTRMYJVJHP-LHEWISCISA-N. The full InChI is InChI=1S/C38H33NO4S/c1-24-13-17-27(18-14-24)44(41,42)39-33-12-8-7-11-29(33)31(22-38(3)23-34(40)30-21-25(2)15-19-32(30)38)37(39)36-28-10-6-5-9-26(28)16-20-35(36)43-4/h5-21H,22-23H2,1-4H3/t38-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one?
(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one has a molecular weight of 599.75 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one is sourced from PubChem (CID 164683408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).