(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one

C29H27NO4S — CID 162414564

IUPAC(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one
SMILESCOc1ccc2c(c1C)C=CC(=O)[C@@]2(C)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C29H27NO4S/c1-19-9-11-22(12-10-19)35(32,33)30-18-21(24-7-5-6-8-26(24)30)17-29(3)25-14-15-27(34-4)20(2)23(25)13-16-28(29)31/h5-16,18H,17H2,1-4H3/t29-/m0/s1
InChIKeyCDHLMUHRPQGJNY-LJAQVGFWSA-N
MW485.61 g/mol
LogP5.60
Rot. Bonds5

About (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one

(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one (PubChem CID 162414564) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one.

Molecular Properties

Compound Name(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one
PubChem CID162414564
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Name(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one
SMILESCOc1ccc2c(c1C)C=CC(=O)[C@@]2(C)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C29H27NO4S/c1-19-9-11-22(12-10-19)35(32,33)30-18-21(24-7-5-6-8-26(24)30)17-29(3)25-14-15-27(34-4)20(2)23(25)13-16-28(29)31/h5-16,18H,17H2,1-4H3/t29-/m0/s1
InChIKeyCDHLMUHRPQGJNY-LJAQVGFWSA-N
XLogP5.60
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one?
The IUPAC name of (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one (CID 162414564) is (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one.
What is the SMILES notation for (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one?
The canonical SMILES for (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one is COc1ccc2c(c1C)C=CC(=O)[C@@]2(C)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one?
The InChIKey is CDHLMUHRPQGJNY-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-19-9-11-22(12-10-19)35(32,33)30-18-21(24-7-5-6-8-26(24)30)17-29(3)25-14-15-27(34-4)20(2)23(25)13-16-28(29)31/h5-16,18H,17H2,1-4H3/t29-/m0/s1.
What are the key properties of (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one?
(1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one has a molecular weight of 485.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-1,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]naphthalen-2-one is sourced from PubChem (CID 162414564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).