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

C59H58N12O4S2 — CID 145431747

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[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-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(CN6CCN(C(=O)c7c(C)[nH]c(/C=C8\C(=O)Nc9ccc(-c%10csc(-c%11cccnc%11)n%10)cc98)c7C)CC6)nc5)n4)cc32)c1C
InChIInChI=1S/C59H58N12O4S2/c1-7-69(8-2)19-18-61-56(74)52-33(3)48(63-35(52)5)26-44-42-25-38(13-16-46(42)65-54(44)72)51-32-77-58(68-51)40-11-14-41(62-29-40)30-70-20-22-71(23-21-70)59(75)53-34(4)49(64-36(53)6)27-45-43-24-37(12-15-47(43)66-55(45)73)50-31-76-57(67-50)39-10-9-17-60-28-39/h9-17,24-29,31-32,63-64H,7-8,18-23,30H2,1-6H3,(H,61,74)(H,65,72)(H,66,73)/b44-26-,45-27-
InChIKeyYOFVULUQLMCAKN-NSPFRGJASA-N
MW1063.33 g/mol
LogP9.96
Rot. Bonds15

About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[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-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 145431747) has the molecular formula C59H58N12O4S2 and a molecular weight of 1063.33 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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[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-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID145431747
Molecular FormulaC59H58N12O4S2
Molecular Weight1063.33 g/mol
Exact Mass1062.41
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[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-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(CN6CCN(C(=O)c7c(C)[nH]c(/C=C8\C(=O)Nc9ccc(-c%10csc(-c%11cccnc%11)n%10)cc98)c7C)CC6)nc5)n4)cc32)c1C
InChIInChI=1S/C59H58N12O4S2/c1-7-69(8-2)19-18-61-56(74)52-33(3)48(63-35(52)5)26-44-42-25-38(13-16-46(42)65-54(44)72)51-32-77-58(68-51)40-11-14-41(62-29-40)30-70-20-22-71(23-21-70)59(75)53-34(4)49(64-36(53)6)27-45-43-24-37(12-15-47(43)66-55(45)73)50-31-76-57(67-50)39-10-9-17-60-28-39/h9-17,24-29,31-32,63-64H,7-8,18-23,30H2,1-6H3,(H,61,74)(H,65,72)(H,66,73)/b44-26-,45-27-
InChIKeyYOFVULUQLMCAKN-NSPFRGJASA-N
XLogP9.96
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.33
LogP ≤ 59.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 145431747) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[6-[[4-[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-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(CN6CCN(C(=O)c7c(C)[nH]c(/C=C8\C(=O)Nc9ccc(-c%10csc(-c%11cccnc%11)n%10)cc98)c7C)CC6)nc5)n4)cc32)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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is YOFVULUQLMCAKN-NSPFRGJASA-N. The full InChI is InChI=1S/C59H58N12O4S2/c1-7-69(8-2)19-18-61-56(74)52-33(3)48(63-35(52)5)26-44-42-25-38(13-16-46(42)65-54(44)72)51-32-77-58(68-51)40-11-14-41(62-29-40)30-70-20-22-71(23-21-70)59(75)53-34(4)49(64-36(53)6)27-45-43-24-37(12-15-47(43)66-55(45)73)50-31-76-57(67-50)39-10-9-17-60-28-39/h9-17,24-29,31-32,63-64H,7-8,18-23,30H2,1-6H3,(H,61,74)(H,65,72)(H,66,73)/b44-26-,45-27-.
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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 1063.33 g/mol, XLogP of 9.96, 15 rotatable bonds, 5 hydrogen bond donors, and 12 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-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]piperazin-1-yl]methyl]-3-pyridinyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 145431747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).