2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole

C23H21NO3S — CID 53469068

IUPAC2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
SMILESCOc1cc(Sc2c(-c3ccccc3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H21NO3S/c1-25-19-13-16(14-20(26-2)22(19)27-3)28-23-17-11-7-8-12-18(17)24-21(23)15-9-5-4-6-10-15/h4-14,24H,1-3H3
InChIKeyHLSLMUOAVIOVIF-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.01
Rot. Bonds6

About 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole

2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole (PubChem CID 53469068) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
PubChem CID53469068
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
SMILESCOc1cc(Sc2c(-c3ccccc3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H21NO3S/c1-25-19-13-16(14-20(26-2)22(19)27-3)28-23-17-11-7-8-12-18(17)24-21(23)15-9-5-4-6-10-15/h4-14,24H,1-3H3
InChIKeyHLSLMUOAVIOVIF-UHFFFAOYSA-N
XLogP6.01
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
The IUPAC name of 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole (CID 53469068) is 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole.
What is the SMILES notation for 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
The canonical SMILES for 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole is COc1cc(Sc2c(-c3ccccc3)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
The InChIKey is HLSLMUOAVIOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-25-19-13-16(14-20(26-2)22(19)27-3)28-23-17-11-7-8-12-18(17)24-21(23)15-9-5-4-6-10-15/h4-14,24H,1-3H3.
What are the key properties of 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole has a molecular weight of 391.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole is sourced from PubChem (CID 53469068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).