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

C36H32F3N5O7 — CID 66675331

IUPAC1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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(C(N)=O)N2CCOCC2)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C36H32F3N5O7/c1-19-29(44(20(2)30(19)35(48)49)34(31(40)45)43-11-13-50-14-12-43)18-27-26-10-9-25(17-28(26)42-33(27)47)51-24-8-4-7-23(16-24)41-32(46)21-5-3-6-22(15-21)36(37,38)39/h3-10,15-18,34H,11-14H2,1-2H3,(H2,40,45)(H,41,46)(H,42,47)(H,48,49)
InChIKeyDJKPMRCFVLYFFB-UHFFFAOYSA-N
MW703.67 g/mol
LogP5.68
Rot. Bonds9

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

1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (PubChem CID 66675331) has the molecular formula C36H32F3N5O7 and a molecular weight of 703.67 g/mol. Its IUPAC name is 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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-(2-amino-1-morpholin-4-yl-2-oxoethyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
PubChem CID66675331
Molecular FormulaC36H32F3N5O7
Molecular Weight703.67 g/mol
Exact Mass703.23
IUPAC Name1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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(C(N)=O)N2CCOCC2)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C36H32F3N5O7/c1-19-29(44(20(2)30(19)35(48)49)34(31(40)45)43-11-13-50-14-12-43)18-27-26-10-9-25(17-28(26)42-33(27)47)51-24-8-4-7-23(16-24)41-32(46)21-5-3-6-22(15-21)36(37,38)39/h3-10,15-18,34H,11-14H2,1-2H3,(H2,40,45)(H,41,46)(H,42,47)(H,48,49)
InChIKeyDJKPMRCFVLYFFB-UHFFFAOYSA-N
XLogP5.68
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.67
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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-(2-amino-1-morpholin-4-yl-2-oxoethyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (CID 66675331) is 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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(C(N)=O)N2CCOCC2)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21.
What is the InChIKey of 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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 DJKPMRCFVLYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O7/c1-19-29(44(20(2)30(19)35(48)49)34(31(40)45)43-11-13-50-14-12-43)18-27-26-10-9-25(17-28(26)42-33(27)47)51-24-8-4-7-23(16-24)41-32(46)21-5-3-6-22(15-21)36(37,38)39/h3-10,15-18,34H,11-14H2,1-2H3,(H2,40,45)(H,41,46)(H,42,47)(H,48,49).
What are the key properties of 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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 703.67 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-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 66675331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).