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

C31H33N5O2S — CID 123324881

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 123324881) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-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-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 123324881
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4cnc(-c5ccccc5)s4)cc32)c1C
• InChI: InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(34-20(28)4)17-24-23-16-22(12-13-25(23)35-29(24)37)27-18-33-31(39-27)21-10-8-7-9-11-21/h7-13,16-18,34H,5-6,14-15H2,1-4H3,(H,32,38)(H,35,37)
• InChIKey: SYNFRCFGVPOLIR-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.99
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-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-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-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 123324881) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-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-phenyl-1,3-thiazol-5-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-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4cnc(-c5ccccc5)s4)cc32)c1C.

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

The InChIKey is SYNFRCFGVPOLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(34-20(28)4)17-24-23-16-22(12-13-25(23)35-29(24)37)27-18-33-31(39-27)21-10-8-7-9-11-21/h7-13,16-18,34H,5-6,14-15H2,1-4H3,(H,32,38)(H,35,37).

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 5.99, 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-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123324881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).