[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate

C42H44N8O6 — CID 146351390

IUPAC[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)/C=C\C(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C42H44N8O6/c1-5-49(6-2)21-20-43-41(54)39-26(3)35(46-27(39)4)24-33-32-23-31(14-15-34(32)48-40(33)53)56-38(52)17-16-37(51)50-36-22-30(13-12-29(36)25-45-50)47-42(55)44-19-18-28-10-8-7-9-11-28/h7-17,22-25,46H,5-6,18-21H2,1-4H3,(H,43,54)(H,48,53)(H2,44,47,55)/b17-16-,33-24-
InChIKeySGSRNTRGMWJPOO-SLCJKUBBSA-N
MW756.86 g/mol
LogP5.71
Rot. Bonds14

About [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate

[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate (PubChem CID 146351390) has the molecular formula C42H44N8O6 and a molecular weight of 756.86 g/mol. Its IUPAC name is [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate.

Molecular Properties

Compound Name[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate
PubChem CID146351390
Molecular FormulaC42H44N8O6
Molecular Weight756.86 g/mol
Exact Mass756.34
IUPAC Name[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)/C=C\C(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C42H44N8O6/c1-5-49(6-2)21-20-43-41(54)39-26(3)35(46-27(39)4)24-33-32-23-31(14-15-34(32)48-40(33)53)56-38(52)17-16-37(51)50-36-22-30(13-12-29(36)25-45-50)47-42(55)44-19-18-28-10-8-7-9-11-28/h7-17,22-25,46H,5-6,18-21H2,1-4H3,(H,43,54)(H,48,53)(H2,44,47,55)/b17-16-,33-24-
InChIKeySGSRNTRGMWJPOO-SLCJKUBBSA-N
XLogP5.71
TPSA179.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate with MolForge

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Related Compounds

[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate
CID 153317829
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 146351650
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 146351451
[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate
CID 162057255
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 123700003
[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate
CID 126705792
(2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 126705802
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
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 134215468
4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate
CID 146351547
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate?
The IUPAC name of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate (CID 146351390) is [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate.
What is the SMILES notation for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate?
The canonical SMILES for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)/C=C\C(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C.
What is the InChIKey of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate?
The InChIKey is SGSRNTRGMWJPOO-SLCJKUBBSA-N. The full InChI is InChI=1S/C42H44N8O6/c1-5-49(6-2)21-20-43-41(54)39-26(3)35(46-27(39)4)24-33-32-23-31(14-15-34(32)48-40(33)53)56-38(52)17-16-37(51)50-36-22-30(13-12-29(36)25-45-50)47-42(55)44-19-18-28-10-8-7-9-11-28/h7-17,22-25,46H,5-6,18-21H2,1-4H3,(H,43,54)(H,48,53)(H2,44,47,55)/b17-16-,33-24-.
What are the key properties of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate?
[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate has a molecular weight of 756.86 g/mol, XLogP of 5.71, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate is sourced from PubChem (CID 146351390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).