5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide

C31H39N5O3S — CID 11548603

About 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide

5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide (PubChem CID 11548603) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide
• PubChem CID: 11548603
• Molecular Formula: C31H39N5O3S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.28
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C31H39N5O3S/c1-31(2,3)22-10-15-25(16-11-22)40(38,39)34-23-12-17-27-26(20-23)28(21-8-13-24(14-9-21)36(6)7)29(33-27)30(37)32-18-19-35(4)5/h8-17,20,33-34H,18-19H2,1-7H3,(H,32,37)
• InChIKey: MRGDWNNUMYUPRM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide (CID 11548603) is 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide is CN(C)CCNC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccc(N(C)C)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide?

The InChIKey is MRGDWNNUMYUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-31(2,3)22-10-15-25(16-11-22)40(38,39)34-23-12-17-27-26(20-23)28(21-8-13-24(14-9-21)36(6)7)29(33-27)30(37)32-18-19-35(4)5/h8-17,20,33-34H,18-19H2,1-7H3,(H,32,37).

What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide?

5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).