methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate

C30H24F3N5O4 — CID 59397131

IUPACmethyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3cc(Nc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc32)c1
InChIInChI=1S/C30H24F3N5O4/c1-16-6-7-21(37-29(41)36-19-5-3-4-18(11-19)30(31,32)33)13-25(16)35-20-8-9-23-24(27(39)38-26(23)14-20)12-22-10-17(15-34-22)28(40)42-2/h3-15,34-35H,1-2H3,(H,38,39)(H2,36,37,41)/b24-12-
InChIKeyVOWLEJRLRZYXKD-MSXFZWOLSA-N
MW575.55 g/mol
LogP7.01
Rot. Bonds6

About methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate

methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 59397131) has the molecular formula C30H24F3N5O4 and a molecular weight of 575.55 g/mol. Its IUPAC name is methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
PubChem CID59397131
Molecular FormulaC30H24F3N5O4
Molecular Weight575.55 g/mol
Exact Mass575.18
IUPAC Namemethyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3cc(Nc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc32)c1
InChIInChI=1S/C30H24F3N5O4/c1-16-6-7-21(37-29(41)36-19-5-3-4-18(11-19)30(31,32)33)13-25(16)35-20-8-9-23-24(27(39)38-26(23)14-20)12-22-10-17(15-34-22)28(40)42-2/h3-15,34-35H,1-2H3,(H,38,39)(H2,36,37,41)/b24-12-
InChIKeyVOWLEJRLRZYXKD-MSXFZWOLSA-N
XLogP7.01
TPSA124.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 57.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 11541195
N-[4-methyl-3-[[(3Z)-3-[(4-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]acetamide
CID 143694320
1-(3-ethylphenyl)-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68709682
1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68706340
1-(3,4-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957586
1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24962718
1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957212
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
5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 66675284
[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 154512244
1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59397061
1-(2,5-dichlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24959795

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate (CID 59397131) is methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(/C=C2\C(=O)Nc3cc(Nc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc32)c1.
What is the InChIKey of methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VOWLEJRLRZYXKD-MSXFZWOLSA-N. The full InChI is InChI=1S/C30H24F3N5O4/c1-16-6-7-21(37-29(41)36-19-5-3-4-18(11-19)30(31,32)33)13-25(16)35-20-8-9-23-24(27(39)38-26(23)14-20)12-22-10-17(15-34-22)28(40)42-2/h3-15,34-35H,1-2H3,(H,38,39)(H2,36,37,41)/b24-12-.
What are the key properties of methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate?
methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 575.55 g/mol, XLogP of 7.01, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 59397131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).