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

C30H33N7O2 — CID 123165453

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 123165453) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 123165453
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4ccnn4-c4ccncc4)cc32)c1C
• InChI: InChI=1S/C30H33N7O2/c1-5-36(6-2)16-15-32-30(39)28-19(3)26(34-20(28)4)18-24-23-17-21(7-8-25(23)35-29(24)38)27-11-14-33-37(27)22-9-12-31-13-10-22/h7-14,17-18,34H,5-6,15-16H2,1-4H3,(H,32,39)(H,35,38)
• InChIKey: ZWIBUHCERCQXPG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 123165453) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4ccnn4-c4ccncc4)cc32)c1C.

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

The InChIKey is ZWIBUHCERCQXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-5-36(6-2)16-15-32-30(39)28-19(3)26(34-20(28)4)18-24-23-17-21(7-8-25(23)35-29(24)38)27-11-14-33-37(27)22-9-12-31-13-10-22/h7-14,17-18,34H,5-6,15-16H2,1-4H3,(H,32,39)(H,35,38).

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-4-ylpyrazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123165453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).