1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid

C37H34F3N5O6 — CID 66674752

IUPAC1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C37H34F3N5O6/c1-20-30(45(21(2)33(20)36(49)50)32(19-31(41)46)44-13-3-4-14-44)18-28-27-12-11-26(17-29(27)43-35(28)48)51-25-10-6-9-24(16-25)42-34(47)22-7-5-8-23(15-22)37(38,39)40/h5-12,15-18,32H,3-4,13-14,19H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)(H,49,50)
InChIKeyFDAOKAHTMOVOEB-UHFFFAOYSA-N
MW701.70 g/mol
LogP6.83
Rot. Bonds10

About 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (PubChem CID 66674752) has the molecular formula C37H34F3N5O6 and a molecular weight of 701.70 g/mol. Its IUPAC name is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
PubChem CID66674752
Molecular FormulaC37H34F3N5O6
Molecular Weight701.70 g/mol
Exact Mass701.25
IUPAC Name1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C37H34F3N5O6/c1-20-30(45(21(2)33(20)36(49)50)32(19-31(41)46)44-13-3-4-14-44)18-28-27-12-11-26(17-29(27)43-35(28)48)51-25-10-6-9-24(16-25)42-34(47)22-7-5-8-23(15-22)37(38,39)40/h5-12,15-18,32H,3-4,13-14,19H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)(H,49,50)
InChIKeyFDAOKAHTMOVOEB-UHFFFAOYSA-N
XLogP6.83
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.70
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (CID 66674752) is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21.
What is the InChIKey of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
The InChIKey is FDAOKAHTMOVOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N5O6/c1-20-30(45(21(2)33(20)36(49)50)32(19-31(41)46)44-13-3-4-14-44)18-28-27-12-11-26(17-29(27)43-35(28)48)51-25-10-6-9-24(16-25)42-34(47)22-7-5-8-23(15-22)37(38,39)40/h5-12,15-18,32H,3-4,13-14,19H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)(H,49,50).
What are the key properties of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid has a molecular weight of 701.70 g/mol, XLogP of 6.83, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 66674752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).