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

C60H59N11O4S2 — CID 146531464

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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)cc5)n4)cc32)c1C
InChIInChI=1S/C60H59N11O4S2/c1-7-69(8-2)21-20-62-57(74)53-34(3)49(63-36(53)5)28-45-43-26-40(15-17-47(43)65-55(45)72)51-32-76-58(67-51)39-13-11-38(12-14-39)31-70-22-24-71(25-23-70)60(75)54-35(4)50(64-37(54)6)29-46-44-27-41(16-18-48(44)66-56(46)73)52-33-77-59(68-52)42-10-9-19-61-30-42/h9-19,26-30,32-33,63-64H,7-8,20-25,31H2,1-6H3,(H,62,74)(H,65,72)(H,66,73)/b45-28-,46-29-
InChIKeySZWKMFKMXSYUCB-XFZCQXCBSA-N
MW1062.34 g/mol
LogP10.57
Rot. Bonds15

About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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-[4-[[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]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 146531464) has the molecular formula C60H59N11O4S2 and a molecular weight of 1062.34 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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-[4-[[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]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID146531464
Molecular FormulaC60H59N11O4S2
Molecular Weight1062.34 g/mol
Exact Mass1061.42
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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)cc5)n4)cc32)c1C
InChIInChI=1S/C60H59N11O4S2/c1-7-69(8-2)21-20-62-57(74)53-34(3)49(63-36(53)5)28-45-43-26-40(15-17-47(43)65-55(45)72)51-32-76-58(67-51)39-13-11-38(12-14-39)31-70-22-24-71(25-23-70)60(75)54-35(4)50(64-37(54)6)29-46-44-27-41(16-18-48(44)66-56(46)73)52-33-77-59(68-52)42-10-9-19-61-30-42/h9-19,26-30,32-33,63-64H,7-8,20-25,31H2,1-6H3,(H,62,74)(H,65,72)(H,66,73)/b45-28-,46-29-
InChIKeySZWKMFKMXSYUCB-XFZCQXCBSA-N
XLogP10.57
TPSA184.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.34
LogP ≤ 510.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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-[4-[[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]phenyl]-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-[4-[[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]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 146531464) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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-[4-[[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]phenyl]-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-[4-[[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]phenyl]-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)cc5)n4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is SZWKMFKMXSYUCB-XFZCQXCBSA-N. The full InChI is InChI=1S/C60H59N11O4S2/c1-7-69(8-2)21-20-62-57(74)53-34(3)49(63-36(53)5)28-45-43-26-40(15-17-47(43)65-55(45)72)51-32-76-58(67-51)39-13-11-38(12-14-39)31-70-22-24-71(25-23-70)60(75)54-35(4)50(64-37(54)6)29-46-44-27-41(16-18-48(44)66-56(46)73)52-33-77-59(68-52)42-10-9-19-61-30-42/h9-19,26-30,32-33,63-64H,7-8,20-25,31H2,1-6H3,(H,62,74)(H,65,72)(H,66,73)/b45-28-,46-29-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-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-[4-[[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]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 1062.34 g/mol, XLogP of 10.57, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-[4-[[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]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 146531464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).