3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C37H32F3N7O5 — CID 11664824

IUPAC3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(CCC(=O)O)c4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H32F3N7O5/c1-19-17-47(18-41-19)27-12-22(11-23(13-27)37(38,39)40)34(50)43-24-5-4-6-25(14-24)44-36(52)45-26-7-8-29-30(35(51)46-32(29)15-26)16-31-20(2)28(21(3)42-31)9-10-33(48)49/h4-8,11-18,42H,9-10H2,1-3H3,(H,43,50)(H,46,51)(H,48,49)(H2,44,45,52)/b30-16-
InChIKeyXZVONCKRYUHBMF-UHBFCERESA-N
MW711.70 g/mol
LogP7.55
Rot. Bonds9

About 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11664824) has the molecular formula C37H32F3N7O5 and a molecular weight of 711.70 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID11664824
Molecular FormulaC37H32F3N7O5
Molecular Weight711.70 g/mol
Exact Mass711.24
IUPAC Name3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(CCC(=O)O)c4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H32F3N7O5/c1-19-17-47(18-41-19)27-12-22(11-23(13-27)37(38,39)40)34(50)43-24-5-4-6-25(14-24)44-36(52)45-26-7-8-29-30(35(51)46-32(29)15-26)16-31-20(2)28(21(3)42-31)9-10-33(48)49/h4-8,11-18,42H,9-10H2,1-3H3,(H,43,50)(H,46,51)(H,48,49)(H2,44,45,52)/b30-16-
InChIKeyXZVONCKRYUHBMF-UHBFCERESA-N
XLogP7.55
TPSA170.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.70
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 11664824) is 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(CCC(=O)O)c4C)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is XZVONCKRYUHBMF-UHBFCERESA-N. The full InChI is InChI=1S/C37H32F3N7O5/c1-19-17-47(18-41-19)27-12-22(11-23(13-27)37(38,39)40)34(50)43-24-5-4-6-25(14-24)44-36(52)45-26-7-8-29-30(35(51)46-32(29)15-26)16-31-20(2)28(21(3)42-31)9-10-33(48)49/h4-8,11-18,42H,9-10H2,1-3H3,(H,43,50)(H,46,51)(H,48,49)(H2,44,45,52)/b30-16-.
What are the key properties of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 711.70 g/mol, XLogP of 7.55, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11664824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).