5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide

C35H32F3N5O4 — CID 72566431

IUPAC5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
SMILESO=C1Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2C1=Cc1cc(C(=O)NCCCN2CCCC2)c[nH]1
InChIInChI=1S/C35H32F3N5O4/c36-35(37,38)24-7-3-6-22(16-24)33(45)41-25-8-4-9-27(18-25)47-28-10-11-29-30(34(46)42-31(29)20-28)19-26-17-23(21-40-26)32(44)39-12-5-15-43-13-1-2-14-43/h3-4,6-11,16-21,40H,1-2,5,12-15H2,(H,39,44)(H,41,45)(H,42,46)
InChIKeyYLHUDTCKTJORPY-UHFFFAOYSA-N
MW643.67 g/mol
LogP6.79
Rot. Bonds10

About 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide

5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (PubChem CID 72566431) has the molecular formula C35H32F3N5O4 and a molecular weight of 643.67 g/mol. Its IUPAC name is 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
PubChem CID72566431
Molecular FormulaC35H32F3N5O4
Molecular Weight643.67 g/mol
Exact Mass643.24
IUPAC Name5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
SMILESO=C1Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2C1=Cc1cc(C(=O)NCCCN2CCCC2)c[nH]1
InChIInChI=1S/C35H32F3N5O4/c36-35(37,38)24-7-3-6-22(16-24)33(45)41-25-8-4-9-27(18-25)47-28-10-11-29-30(34(46)42-31(29)20-28)19-26-17-23(21-40-26)32(44)39-12-5-15-43-13-1-2-14-43/h3-4,6-11,16-21,40H,1-2,5,12-15H2,(H,39,44)(H,41,45)(H,42,46)
InChIKeyYLHUDTCKTJORPY-UHFFFAOYSA-N
XLogP6.79
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 66675284
N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66674825
2,4-dimethyl-5-[(Z)-[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]anilino]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 11578370
2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11672102
N-[3-[[(3Z)-3-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66675767
5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 70692373
2,4-dimethyl-5-[[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
CID 66675066
N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 66674870
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 59804374
3-(3,4-difluorophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
CID 58945403
N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 11541195

Frequently Asked Questions

What is the IUPAC name of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (CID 72566431) is 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is O=C1Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2C1=Cc1cc(C(=O)NCCCN2CCCC2)c[nH]1.
What is the InChIKey of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
The InChIKey is YLHUDTCKTJORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O4/c36-35(37,38)24-7-3-6-22(16-24)33(45)41-25-8-4-9-27(18-25)47-28-10-11-29-30(34(46)42-31(29)20-28)19-26-17-23(21-40-26)32(44)39-12-5-15-43-13-1-2-14-43/h3-4,6-11,16-21,40H,1-2,5,12-15H2,(H,39,44)(H,41,45)(H,42,46).
What are the key properties of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 6.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72566431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).