(3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one

C28H30BrF3N4O2 — CID 143515387

IUPAC(3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESC=CC(F)(F)c1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c(C)c1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H30BrF3N4O2/c1-3-28(31,32)24-22(15-20-19-13-17(30)14-21(29)25(19)34-26(20)37)33-16(2)23(24)27(38)36-11-7-18(8-12-36)35-9-5-4-6-10-35/h3,13-15,18,33H,1,4-12H2,2H3,(H,34,37)/b20-15-
InChIKeyVJKDPRXKZWTQPJ-HKWRFOASSA-N
MW591.47 g/mol
LogP6.09
Rot. Bonds5

About (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one

(3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 143515387) has the molecular formula C28H30BrF3N4O2 and a molecular weight of 591.47 g/mol. Its IUPAC name is (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID143515387
Molecular FormulaC28H30BrF3N4O2
Molecular Weight591.47 g/mol
Exact Mass590.15
IUPAC Name(3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESC=CC(F)(F)c1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c(C)c1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H30BrF3N4O2/c1-3-28(31,32)24-22(15-20-19-13-17(30)14-21(29)25(19)34-26(20)37)33-16(2)23(24)27(38)36-11-7-18(8-12-36)35-9-5-4-6-10-35/h3,13-15,18,33H,1,4-12H2,2H3,(H,34,37)/b20-15-
InChIKeyVJKDPRXKZWTQPJ-HKWRFOASSA-N
XLogP6.09
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
CID 143515257
(3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 143515400
1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 143515312
(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 143515259
N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
CID 143515388
4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637705
2-[(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
CID 68527597
(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 24899582
(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 10181494
N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide
CID 143515253
2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
CID 25131960
5-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 118780016

Frequently Asked Questions

What is the IUPAC name of (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 143515387) is (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is C=CC(F)(F)c1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c(C)c1C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is VJKDPRXKZWTQPJ-HKWRFOASSA-N. The full InChI is InChI=1S/C28H30BrF3N4O2/c1-3-28(31,32)24-22(15-20-19-13-17(30)14-21(29)25(19)34-26(20)37)33-16(2)23(24)27(38)36-11-7-18(8-12-36)35-9-5-4-6-10-35/h3,13-15,18,33H,1,4-12H2,2H3,(H,34,37)/b20-15-.
What are the key properties of (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 591.47 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-bromo-3-[[3-(1,1-difluoroprop-2-enyl)-5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 143515387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).