5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one

C19H16FN5O2 — CID 175592086

IUPAC5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESCOc1ncc(F)cc1CNc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2
InChIInChI=1S/C19H16FN5O2/c1-27-19-11(4-12(20)8-23-19)7-22-13-2-3-17-15(5-13)16(18(26)25-17)6-14-9-21-10-24-14/h2-6,8-10,22H,7H2,1H3,(H,21,24)(H,25,26)
InChIKeyPNLJYTCFDTVENK-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.06
Rot. Bonds5

About 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one

5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (PubChem CID 175592086) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
PubChem CID175592086
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESCOc1ncc(F)cc1CNc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2
InChIInChI=1S/C19H16FN5O2/c1-27-19-11(4-12(20)8-23-19)7-22-13-2-3-17-15(5-13)16(18(26)25-17)6-14-9-21-10-24-14/h2-6,8-10,22H,7H2,1H3,(H,21,24)(H,25,26)
InChIKeyPNLJYTCFDTVENK-UHFFFAOYSA-N
XLogP3.06
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]methanesulfonamide
CID 121276974
5-[(2,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592085
(3Z)-5-hydroxy-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 11195503
4-ethoxy-N-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]thiophene-2-carboxamide
CID 177373769
5-[(4-fluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592071
5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592069
5-[(3,5-difluorophenyl)methylamino]-3-(1,3-thiazol-5-ylmethylidene)-1H-indol-2-one
CID 175592087
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833
(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 53310126
(3Z)-3-(1H-imidazol-5-ylmethylidene)-N,N-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 177373730
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
5-[6-(cyclopentylamino)pyrazin-2-yl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 171662566

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (CID 175592086) is 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is COc1ncc(F)cc1CNc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2.
What is the InChIKey of 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The InChIKey is PNLJYTCFDTVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-27-19-11(4-12(20)8-23-19)7-22-13-2-3-17-15(5-13)16(18(26)25-17)6-14-9-21-10-24-14/h2-6,8-10,22H,7H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one has a molecular weight of 365.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 175592086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).