methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate

C33H38N4O6S — CID 68852474

About methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate

methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate (PubChem CID 68852474) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate
• PubChem CID: 68852474
• Molecular Formula: C33H38N4O6S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.25
• IUPAC Name: methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate
• SMILES: CCN(C(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C(=O)OC)c1)N1CCOCC1
• InChI: InChI=1S/C33H38N4O6S/c1-6-37(36-16-18-43-19-17-36)31(38)30-29(22-8-7-9-23(20-22)32(39)42-5)27-21-25(12-15-28(27)34-30)35-44(40,41)26-13-10-24(11-14-26)33(2,3)4/h7-15,20-21,34-35H,6,16-19H2,1-5H3
• InChIKey: DRLGQZBITTYZLE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate?

The IUPAC name of methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate (CID 68852474) is methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate is CCN(C(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C(=O)OC)c1)N1CCOCC1.

What is the InChIKey of methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate?

The InChIKey is DRLGQZBITTYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6S/c1-6-37(36-16-18-43-19-17-36)31(38)30-29(22-8-7-9-23(20-22)32(39)42-5)27-21-25(12-15-28(27)34-30)35-44(40,41)26-13-10-24(11-14-26)33(2,3)4/h7-15,20-21,34-35H,6,16-19H2,1-5H3.

What are the key properties of methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate?

methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate has a molecular weight of 618.76 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(4-tert-butylphenyl)sulfonylamino]-2-[ethyl(morpholin-4-yl)carbamoyl]-1H-indol-3-yl]benzoate is sourced from PubChem (CID 68852474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).