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

C32H36N6O2 — CID 123700003

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 123700003) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 123700003
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4C)cc32)c1C
• InChI: InChI=1S/C32H36N6O2/c1-6-37(7-2)16-15-33-32(40)30-20(3)29(35-21(30)4)18-26-25-17-23(13-14-28(25)36-31(26)39)27-19-34-38(22(27)5)24-11-9-8-10-12-24/h8-14,17-19,35H,6-7,15-16H2,1-5H3,(H,33,40)(H,36,39)
• InChIKey: ANMQCMXVLNVXKT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 95.05 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	536.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 123700003) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4C)cc32)c1C.

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

The InChIKey is ANMQCMXVLNVXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-6-37(7-2)16-15-33-32(40)30-20(3)29(35-21(30)4)18-26-25-17-23(13-14-28(25)36-31(26)39)27-19-34-38(22(27)5)24-11-9-8-10-12-24/h8-14,17-19,35H,6-7,15-16H2,1-5H3,(H,33,40)(H,36,39).

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123700003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).