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

C25H22FN3O3 — CID 90735145

IUPAC3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESNCc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C25H22FN3O3/c26-18-7-10-20-21(13-18)29-25(32)23(20)24(28-19-8-4-16(14-27)5-9-19)17-3-1-2-15(12-17)6-11-22(30)31/h1-5,7-10,12-13,23H,6,11,14,27H2,(H,29,32)(H,30,31)/b28-24+
InChIKeyILAQHPNIGORITC-ZZIIXHQDSA-N
MW431.47 g/mol
LogP4.16
Rot. Bonds7

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

3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 90735145) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID90735145
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESNCc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C25H22FN3O3/c26-18-7-10-20-21(13-18)29-25(32)23(20)24(28-19-8-4-16(14-27)5-9-19)17-3-1-2-15(12-17)6-11-22(30)31/h1-5,7-10,12-13,23H,6,11,14,27H2,(H,29,32)(H,30,31)/b28-24+
InChIKeyILAQHPNIGORITC-ZZIIXHQDSA-N
XLogP4.16
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 90735145) is 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is NCc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is ILAQHPNIGORITC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-18-7-10-20-21(13-18)29-25(32)23(20)24(28-19-8-4-16(14-27)5-9-19)17-3-1-2-15(12-17)6-11-22(30)31/h1-5,7-10,12-13,23H,6,11,14,27H2,(H,29,32)(H,30,31)/b28-24+.
What are the key properties of 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 431.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[4-(aminomethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90735145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).