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

C28H31N7O2S — CID 118696324

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 118696324) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 118696324
• Molecular Formula: C28H31N7O2S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-n5cccn5)n4)cc32)c1C
• InChI: InChI=1S/C28H31N7O2S/c1-5-34(6-2)13-11-29-27(37)25-17(3)23(31-18(25)4)15-21-20-14-19(8-9-22(20)32-26(21)36)24-16-38-28(33-24)35-12-7-10-30-35/h7-10,12,14-16,31H,5-6,11,13H2,1-4H3,(H,29,37)(H,32,36)/b21-15-
• InChIKey: XJUPTONTFLRSHQ-QNGOZBTKSA-N
• XLogP: 4.51
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 118696324) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-n5cccn5)n4)cc32)c1C.

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

The InChIKey is XJUPTONTFLRSHQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-5-34(6-2)13-11-29-27(37)25-17(3)23(31-18(25)4)15-21-20-14-19(8-9-22(20)32-26(21)36)24-16-38-28(33-24)35-12-7-10-30-35/h7-10,12,14-16,31H,5-6,11,13H2,1-4H3,(H,29,37)(H,32,36)/b21-15-.

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118696324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).