N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C30H33N5O4S — CID 72509247

About N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72509247) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 72509247
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: [C-]#[N+]c1cccc(CS(=O)(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)c1
• InChI: InChI=1S/C30H33N5O4S/c1-6-35(7-2)14-13-32-30(37)28-19(3)27(33-20(28)4)17-25-24-16-23(11-12-26(24)34-29(25)36)40(38,39)18-21-9-8-10-22(15-21)31-5/h8-12,15-17,33H,6-7,13-14,18H2,1-4H3,(H,32,37)(H,34,36)
• InChIKey: XHIRAVPBUHZQOE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 115.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 72509247) is N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is [C-]#[N+]c1cccc(CS(=O)(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is XHIRAVPBUHZQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-6-35(7-2)14-13-32-30(37)28-19(3)27(33-20(28)4)17-25-24-16-23(11-12-26(24)34-29(25)36)40(38,39)18-21-9-8-10-22(15-21)31-5/h8-12,15-17,33H,6-7,13-14,18H2,1-4H3,(H,32,37)(H,34,36).

What are the key properties of N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[[5-[(3-isocyanophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).