3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole

C23H21NO3S — CID 146164618

IUPAC3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole
SMILESCc1ccc(S(=O)(=O)Cc2c[nH]c3cc(OCc4ccccc4)ccc23)cc1
InChIInChI=1S/C23H21NO3S/c1-17-7-10-21(11-8-17)28(25,26)16-19-14-24-23-13-20(9-12-22(19)23)27-15-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3
InChIKeyWQPHZLJPPMTDNC-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.03
Rot. Bonds6

About 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole

3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole (PubChem CID 146164618) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole
PubChem CID146164618
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole
SMILESCc1ccc(S(=O)(=O)Cc2c[nH]c3cc(OCc4ccccc4)ccc23)cc1
InChIInChI=1S/C23H21NO3S/c1-17-7-10-21(11-8-17)28(25,26)16-19-14-24-23-13-20(9-12-22(19)23)27-15-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3
InChIKeyWQPHZLJPPMTDNC-UHFFFAOYSA-N
XLogP5.03
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole?
The IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole (CID 146164618) is 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole is Cc1ccc(S(=O)(=O)Cc2c[nH]c3cc(OCc4ccccc4)ccc23)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole?
The InChIKey is WQPHZLJPPMTDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-17-7-10-21(11-8-17)28(25,26)16-19-14-24-23-13-20(9-12-22(19)23)27-15-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole?
3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole has a molecular weight of 391.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole is sourced from PubChem (CID 146164618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).