N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C60H66N12O4S2 — CID 145431746

About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 145431746) has the molecular formula C60H66N12O4S2 and a molecular weight of 1083.40 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 145431746
• Molecular Formula: C60H66N12O4S2
• Molecular Weight: 1083.40 g/mol
• Exact Mass: 1082.48
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/c3cc(C4(C)CSC(c5ccc(CN6CCN(C(=O)c7c(C)[nH]c(/C=C8\C(=O)Nc9ccc(C%10=CSC(c%11cccnc%11)N%10)cc98)c7C)CC6)nc5)=N4)ccc3NC2O)c1C
• InChI: InChI=1S/C60H66N12O4S2/c1-8-70(9-2)20-19-62-56(75)52-34(3)49(64-36(52)5)28-46-44-26-41(14-17-48(44)67-55(46)74)60(7)33-78-58(69-60)40-12-15-42(63-30-40)31-71-21-23-72(24-22-71)59(76)53-35(4)50(65-37(53)6)27-45-43-25-38(13-16-47(43)66-54(45)73)51-32-77-57(68-51)39-11-10-18-61-29-39/h10-18,25-30,32,55,57,64-65,67-68,74H,8-9,19-24,31,33H2,1-7H3,(H,62,75)(H,66,73)/b45-27-,46-28-
• InChIKey: MVHISBPPGPCEGS-NLZZJSCJSA-N
• XLogP: 8.92
• TPSA: 199.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.40
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 145431746) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/c3cc(C4(C)CSC(c5ccc(CN6CCN(C(=O)c7c(C)[nH]c(/C=C8\C(=O)Nc9ccc(C%10=CSC(c%11cccnc%11)N%10)cc98)c7C)CC6)nc5)=N4)ccc3NC2O)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is MVHISBPPGPCEGS-NLZZJSCJSA-N. The full InChI is InChI=1S/C60H66N12O4S2/c1-8-70(9-2)20-19-62-56(75)52-34(3)49(64-36(52)5)28-46-44-26-41(14-17-48(44)67-55(46)74)60(7)33-78-58(69-60)40-12-15-42(63-30-40)31-71-21-23-72(24-22-71)59(76)53-35(4)50(65-37(53)6)27-45-43-25-38(13-16-47(43)66-54(45)73)51-32-77-57(68-51)39-11-10-18-61-29-39/h10-18,25-30,32,55,57,64-65,67-68,74H,8-9,19-24,31,33H2,1-7H3,(H,62,75)(H,66,73)/b45-27-,46-28-.

What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 1083.40 g/mol, XLogP of 8.92, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-4-methyl-5H-1,3-thiazol-4-yl]-2-hydroxy-1,2-dihydroindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 145431746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).