3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

C28H26FN3O3 — CID 90817465

IUPAC3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(/C(=N\c2ccc(CN3CCC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C28H26FN3O3/c29-21-9-12-23-24(16-21)31-28(35)26(23)27(20-7-2-18(3-8-20)6-13-25(33)34)30-22-10-4-19(5-11-22)17-32-14-1-15-32/h2-5,7-12,16,26H,1,6,13-15,17H2,(H,31,35)(H,33,34)/b30-27+
InChIKeyKESVRIPQTLAMJB-KDJFERLWSA-N
MW471.53 g/mol
LogP4.91
Rot. Bonds8

About 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 90817465) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID90817465
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(/C(=N\c2ccc(CN3CCC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C28H26FN3O3/c29-21-9-12-23-24(16-21)31-28(35)26(23)27(20-7-2-18(3-8-20)6-13-25(33)34)30-22-10-4-19(5-11-22)17-32-14-1-15-32/h2-5,7-12,16,26H,1,6,13-15,17H2,(H,31,35)(H,33,34)/b30-27+
InChIKeyKESVRIPQTLAMJB-KDJFERLWSA-N
XLogP4.91
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid
CID 91249524
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
CID 91469207
N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide
CID 90733148
methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate
CID 91457758
4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
CID 91384670
methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
CID 91311298
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate
CID 90885098
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 90920074
methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91548858
ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307
3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 91214429

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 90817465) is 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is O=C(O)CCc1ccc(/C(=N\c2ccc(CN3CCC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is KESVRIPQTLAMJB-KDJFERLWSA-N. The full InChI is InChI=1S/C28H26FN3O3/c29-21-9-12-23-24(16-21)31-28(35)26(23)27(20-7-2-18(3-8-20)6-13-25(33)34)30-22-10-4-19(5-11-22)17-32-14-1-15-32/h2-5,7-12,16,26H,1,6,13-15,17H2,(H,31,35)(H,33,34)/b30-27+.
What are the key properties of 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 471.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90817465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).