2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid

C32H33ClN6O4S — CID 19085319

About 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid

2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid (PubChem CID 19085319) has the molecular formula C32H33ClN6O4S and a molecular weight of 633.17 g/mol. Its IUPAC name is 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid
• PubChem CID: 19085319
• Molecular Formula: C32H33ClN6O4S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid
• SMILES: CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CNC(=O)c3c(CC)c4ccccc4n3CC(=O)O)nnc2CN(C)C)s1
• InChI: InChI=1S/C32H33ClN6O4S/c1-5-19-15-23(30(42)22-12-7-9-13-24(22)33)32(44-19)39-26(35-36-27(39)17-37(3)4)16-34-31(43)29-20(6-2)21-11-8-10-14-25(21)38(29)18-28(40)41/h7-15H,5-6,16-18H2,1-4H3,(H,34,43)(H,40,41)
• InChIKey: QQFOJRTZMMSXHK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 122.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid (CID 19085319) is 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid is CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CNC(=O)c3c(CC)c4ccccc4n3CC(=O)O)nnc2CN(C)C)s1.

What is the InChIKey of 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid?

The InChIKey is QQFOJRTZMMSXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4S/c1-5-19-15-23(30(42)22-12-7-9-13-24(22)33)32(44-19)39-26(35-36-27(39)17-37(3)4)16-34-31(43)29-20(6-2)21-11-8-10-14-25(21)38(29)18-28(40)41/h7-15H,5-6,16-18H2,1-4H3,(H,34,43)(H,40,41).

What are the key properties of 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid?

2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid has a molecular weight of 633.17 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid is sourced from PubChem (CID 19085319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).