3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one

C24H29FN4O — CID 91429971

IUPAC3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESCCN(CC)C1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(F)cc43)cc2C)C1
InChIInChI=1S/C24H29FN4O/c1-4-28(5-2)19-10-11-29(15-19)23-9-7-18(12-16(23)3)26-14-21-20-13-17(25)6-8-22(20)27-24(21)30/h6-9,12-14,19,21H,4-5,10-11,15H2,1-3H3,(H,27,30)/b26-14+
InChIKeyATCXMWASFYXIOJ-VULFUBBASA-N
MW408.52 g/mol
LogP4.49
Rot. Bonds6

About 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one

3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one (PubChem CID 91429971) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
PubChem CID91429971
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESCCN(CC)C1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(F)cc43)cc2C)C1
InChIInChI=1S/C24H29FN4O/c1-4-28(5-2)19-10-11-29(15-19)23-9-7-18(12-16(23)3)26-14-21-20-13-17(25)6-8-22(20)27-24(21)30/h6-9,12-14,19,21H,4-5,10-11,15H2,1-3H3,(H,27,30)/b26-14+
InChIKeyATCXMWASFYXIOJ-VULFUBBASA-N
XLogP4.49
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one (CID 91429971) is 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one is CCN(CC)C1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(F)cc43)cc2C)C1.
What is the InChIKey of 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
The InChIKey is ATCXMWASFYXIOJ-VULFUBBASA-N. The full InChI is InChI=1S/C24H29FN4O/c1-4-28(5-2)19-10-11-29(15-19)23-9-7-18(12-16(23)3)26-14-21-20-13-17(25)6-8-22(20)27-24(21)30/h6-9,12-14,19,21H,4-5,10-11,15H2,1-3H3,(H,27,30)/b26-14+.
What are the key properties of 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one has a molecular weight of 408.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91429971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).