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

C29H33N5O7S — CID 72509283

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

N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72509283) has the molecular formula C29H33N5O7S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)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-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 72509283
• Molecular Formula: C29H33N5O7S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cc([N+](=O)[O-])ccc4O)cc32)c1C
• InChI: InChI=1S/C29H33N5O7S/c1-5-33(6-2)12-11-30-29(37)27-17(3)25(31-18(27)4)15-23-22-14-21(8-9-24(22)32-28(23)36)42(40,41)16-19-13-20(34(38)39)7-10-26(19)35/h7-10,13-15,31,35H,5-6,11-12,16H2,1-4H3,(H,30,37)(H,32,36)
• InChIKey: CHNSDFXFWDMMIG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 174.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)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-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 72509283) is N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)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-[(2-hydroxy-5-nitrophenyl)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-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cc([N+](=O)[O-])ccc4O)cc32)c1C.

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

The InChIKey is CHNSDFXFWDMMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7S/c1-5-33(6-2)12-11-30-29(37)27-17(3)25(31-18(27)4)15-23-22-14-21(8-9-24(22)32-28(23)36)42(40,41)16-19-13-20(34(38)39)7-10-26(19)35/h7-10,13-15,31,35H,5-6,11-12,16H2,1-4H3,(H,30,37)(H,32,36).

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

N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 3.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[[5-[(2-hydroxy-5-nitrophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).