(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride

C22H26ClFN4O2 — CID 165088677

IUPAC(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CC(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C22H25FN4O2.ClH/c1-12-16(11-21(28)27-7-5-15(24)6-8-27)13(2)25-20(12)10-18-17-9-14(23)3-4-19(17)26-22(18)29;/h3-4,9-10,15,25H,5-8,11,24H2,1-2H3,(H,26,29);1H/b18-10-;
InChIKeyKDFGONRMTDQPCY-LFYAFSDUSA-N
MW432.93 g/mol
LogP3.18
Rot. Bonds3

About (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride

(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride (PubChem CID 165088677) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride
PubChem CID165088677
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC Name(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CC(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C22H25FN4O2.ClH/c1-12-16(11-21(28)27-7-5-15(24)6-8-27)13(2)25-20(12)10-18-17-9-14(23)3-4-19(17)26-22(18)29;/h3-4,9-10,15,25H,5-8,11,24H2,1-2H3,(H,26,29);1H/b18-10-;
InChIKeyKDFGONRMTDQPCY-LFYAFSDUSA-N
XLogP3.18
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride with MolForge

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Related Compounds

(3Z)-3-[[3,5-dimethyl-4-(2-oxo-3-piperidin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 153018226
(3Z)-3-[[3,5-dimethyl-4-(2-oxo-4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 152926189
2-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-N-piperidin-4-ylacetamide
CID 165060779
(3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one
CID 59077537
(3Z)-5-fluoro-3-[[4-[[[4-(4-hydroxypiperidin-1-yl)-2-methoxy-4-oxobutyl]amino]oxymethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 89125728
benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate
CID 123796149
(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-1,4-dimorpholin-4-ylbutane-1,4-dione
CID 89200893
(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
(3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one
CID 59078868
methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 58432560
3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
CID 91451957
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90777869

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride?
The IUPAC name of (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride (CID 165088677) is (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride.
What is the SMILES notation for (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride?
The canonical SMILES for (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CC(=O)N1CCC(N)CC1.Cl.
What is the InChIKey of (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride?
The InChIKey is KDFGONRMTDQPCY-LFYAFSDUSA-N. The full InChI is InChI=1S/C22H25FN4O2.ClH/c1-12-16(11-21(28)27-7-5-15(24)6-8-27)13(2)25-20(12)10-18-17-9-14(23)3-4-19(17)26-22(18)29;/h3-4,9-10,15,25H,5-8,11,24H2,1-2H3,(H,26,29);1H/b18-10-;.
What are the key properties of (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride?
(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride is sourced from PubChem (CID 165088677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).