[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C28H21ClN2O4S — CID 2480011

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 2480011) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
• PubChem CID: 2480011
• Molecular Formula: C28H21ClN2O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.09
• IUPAC Name: [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
• SMILES: Cn1c(-c2ccccc2)c(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c2ccccc21
• InChI: InChI=1S/C28H21ClN2O4S/c1-31-20-13-7-5-11-18(20)24(26(31)17-9-3-2-4-10-17)21(32)16-35-23(33)15-30-28(34)27-25(29)19-12-6-8-14-22(19)36-27/h2-14H,15-16H2,1H3,(H,30,34)
• InChIKey: AZHGXHKQWCNGAY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 2480011) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is Cn1c(-c2ccccc2)c(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c2ccccc21.

What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The InChIKey is AZHGXHKQWCNGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c1-31-20-13-7-5-11-18(20)24(26(31)17-9-3-2-4-10-17)21(32)16-35-23(33)15-30-28(34)27-25(29)19-12-6-8-14-22(19)36-27/h2-14H,15-16H2,1H3,(H,30,34).

What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 517.01 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 2480011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).