3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate

C47H43FN6O7 — CID 154028016

IUPAC3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
SMILESCOc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)OCCCNCCNC(=O)c5c(C)[nH]c(/C=C6\C(=O)Nc7ccc(F)cc76)c5C)cc4)C(c4ccccc4)C3)cc2c1
InChIInChI=1S/C47H43FN6O7/c1-27-39(25-36-35-24-32(48)12-16-38(35)52-44(36)55)51-28(2)43(27)45(56)50-20-19-49-18-7-21-60-46(57)30-10-13-33(14-11-30)54-41(29-8-5-4-6-9-29)26-40(53-54)37-23-31-22-34(59-3)15-17-42(31)61-47(37)58/h4-6,8-17,22-25,41,49,51H,7,18-21,26H2,1-3H3,(H,50,56)(H,52,55)/b36-25-
InChIKeyYOUKICQOASFCLP-LAKKEJQSSA-N
MW822.89 g/mol
LogP7.30
Rot. Bonds14

About 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate

3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate (PubChem CID 154028016) has the molecular formula C47H43FN6O7 and a molecular weight of 822.89 g/mol. Its IUPAC name is 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate.

Molecular Properties

Compound Name3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
PubChem CID154028016
Molecular FormulaC47H43FN6O7
Molecular Weight822.89 g/mol
Exact Mass822.32
IUPAC Name3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
SMILESCOc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)OCCCNCCNC(=O)c5c(C)[nH]c(/C=C6\C(=O)Nc7ccc(F)cc76)c5C)cc4)C(c4ccccc4)C3)cc2c1
InChIInChI=1S/C47H43FN6O7/c1-27-39(25-36-35-24-32(48)12-16-38(35)52-44(36)55)51-28(2)43(27)45(56)50-20-19-49-18-7-21-60-46(57)30-10-13-33(14-11-30)54-41(29-8-5-4-6-9-29)26-40(53-54)37-23-31-22-34(59-3)15-17-42(31)61-47(37)58/h4-6,8-17,22-25,41,49,51H,7,18-21,26H2,1-3H3,(H,50,56)(H,52,55)/b36-25-
InChIKeyYOUKICQOASFCLP-LAKKEJQSSA-N
XLogP7.30
TPSA167.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
The IUPAC name of 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate (CID 154028016) is 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate.
What is the SMILES notation for 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
The canonical SMILES for 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate is COc1ccc2oc(=O)c(C3=NN(c4ccc(C(=O)OCCCNCCNC(=O)c5c(C)[nH]c(/C=C6\C(=O)Nc7ccc(F)cc76)c5C)cc4)C(c4ccccc4)C3)cc2c1.
What is the InChIKey of 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
The InChIKey is YOUKICQOASFCLP-LAKKEJQSSA-N. The full InChI is InChI=1S/C47H43FN6O7/c1-27-39(25-36-35-24-32(48)12-16-38(35)52-44(36)55)51-28(2)43(27)45(56)50-20-19-49-18-7-21-60-46(57)30-10-13-33(14-11-30)54-41(29-8-5-4-6-9-29)26-40(53-54)37-23-31-22-34(59-3)15-17-42(31)61-47(37)58/h4-6,8-17,22-25,41,49,51H,7,18-21,26H2,1-3H3,(H,50,56)(H,52,55)/b36-25-.
What are the key properties of 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate has a molecular weight of 822.89 g/mol, XLogP of 7.30, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate is sourced from PubChem (CID 154028016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).