3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole

C37H26F3NO4S — CID 154715778

IUPAC3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(-c3c(OCc4ccccc4)ccc4ccccc34)c(-c3ccoc3)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C37H26F3NO4S/c1-24-11-15-29(16-12-24)46(42,43)41-32-17-14-28(37(38,39)40)21-31(32)34(27-19-20-44-23-27)36(41)35-30-10-6-5-9-26(30)13-18-33(35)45-22-25-7-3-2-4-8-25/h2-21,23H,22H2,1H3
InChIKeyQQBHQZURYMADCA-UHFFFAOYSA-N
MW637.68 g/mol
LogP9.86
Rot. Bonds7

About 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole

3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole (PubChem CID 154715778) has the molecular formula C37H26F3NO4S and a molecular weight of 637.68 g/mol. Its IUPAC name is 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole
PubChem CID154715778
Molecular FormulaC37H26F3NO4S
Molecular Weight637.68 g/mol
Exact Mass637.15
IUPAC Name3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(-c3c(OCc4ccccc4)ccc4ccccc34)c(-c3ccoc3)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C37H26F3NO4S/c1-24-11-15-29(16-12-24)46(42,43)41-32-17-14-28(37(38,39)40)21-31(32)34(27-19-20-44-23-27)36(41)35-30-10-6-5-9-26(30)13-18-33(35)45-22-25-7-3-2-4-8-25/h2-21,23H,22H2,1H3
InChIKeyQQBHQZURYMADCA-UHFFFAOYSA-N
XLogP9.86
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole (CID 154715778) is 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole is Cc1ccc(S(=O)(=O)n2c(-c3c(OCc4ccccc4)ccc4ccccc34)c(-c3ccoc3)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole?
The InChIKey is QQBHQZURYMADCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3NO4S/c1-24-11-15-29(16-12-24)46(42,43)41-32-17-14-28(37(38,39)40)21-31(32)34(27-19-20-44-23-27)36(41)35-30-10-6-5-9-26(30)13-18-33(35)45-22-25-7-3-2-4-8-25/h2-21,23H,22H2,1H3.
What are the key properties of 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole?
3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole has a molecular weight of 637.68 g/mol, XLogP of 9.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 154715778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).