2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone

C27H26ClFN2O6S — CID 155082357

About 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone

2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone (PubChem CID 155082357) has the molecular formula C27H26ClFN2O6S and a molecular weight of 561.03 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
• PubChem CID: 155082357
• Molecular Formula: C27H26ClFN2O6S
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.12
• IUPAC Name: 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
• SMILES: CCS(=O)(=O)c1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(Cl)cc2OC)cc(OC)c1
• InChI: InChI=1S/C27H26ClFN2O6S/c1-5-38(33,34)18-10-16(9-17(11-18)35-2)31-26(19-7-6-15(28)8-24(19)36-3)27(32)21-14-30-23-13-25(37-4)22(29)12-20(21)23/h6-14,26,30-31H,5H2,1-4H3
• InChIKey: UXFBSADMFPLNOT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?

The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone (CID 155082357) is 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone.

What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?

The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone is CCS(=O)(=O)c1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(Cl)cc2OC)cc(OC)c1.

What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?

The InChIKey is UXFBSADMFPLNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O6S/c1-5-38(33,34)18-10-16(9-17(11-18)35-2)31-26(19-7-6-15(28)8-24(19)36-3)27(32)21-14-30-23-13-25(37-4)22(29)12-20(21)23/h6-14,26,30-31H,5H2,1-4H3.

What are the key properties of 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?

2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone has a molecular weight of 561.03 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 155082357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).