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

C54H50N10O5S2 — CID 157378500

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 157378500) has the molecular formula C54H50N10O5S2 and a molecular weight of 983.19 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 157378500
• Molecular Formula: C54H50N10O5S2
• Molecular Weight: 983.19 g/mol
• Exact Mass: 982.34
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)O
• InChI: InChI=1S/C30H32N6O2S.C24H18N4O3S/c1-5-36(6-2)13-12-32-29(38)27-18(3)25(33-19(27)4)15-23-22-14-20(9-10-24(22)34-28(23)37)26-17-39-30(35-26)21-8-7-11-31-16-21;1-12-19(26-13(2)21(12)24(30)31)9-17-16-8-14(5-6-18(16)27-22(17)29)20-11-32-23(28-20)15-4-3-7-25-10-15/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,32,38)(H,34,37);3-11,26H,1-2H3,(H,27,29)(H,30,31)/b23-15-;17-9-
• InChIKey: BKPFIBHIHIASDK-KFQMFCKFSA-N
• XLogP: 10.39
• TPSA: 210.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.19
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 157378500) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)O.

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

The InChIKey is BKPFIBHIHIASDK-KFQMFCKFSA-N. The full InChI is InChI=1S/C30H32N6O2S.C24H18N4O3S/c1-5-36(6-2)13-12-32-29(38)27-18(3)25(33-19(27)4)15-23-22-14-20(9-10-24(22)34-28(23)37)26-17-39-30(35-26)21-8-7-11-31-16-21;1-12-19(26-13(2)21(12)24(30)31)9-17-16-8-14(5-6-18(16)27-22(17)29)20-11-32-23(28-20)15-4-3-7-25-10-15/h7-11,14-17,33H,5-6,12-13H2,1-4H3,(H,32,38)(H,34,37);3-11,26H,1-2H3,(H,27,29)(H,30,31)/b23-15-;17-9-.

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 983.19 g/mol, XLogP of 10.39, 13 rotatable bonds, 6 hydrogen bond donors, and 11 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-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 157378500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).