methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate

C30H30FN3O3 — CID 90704652

IUPACmethyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H30FN3O3/c1-37-27(35)15-8-20-4-9-22(10-5-20)29(28-25-14-11-23(31)18-26(25)33-30(28)36)32-24-12-6-21(7-13-24)19-34-16-2-3-17-34/h4-7,9-14,18,28H,2-3,8,15-17,19H2,1H3,(H,33,36)/b32-29+
InChIKeyOSRHXUSKIDLEIY-UUDCSCGESA-N
MW499.59 g/mol
LogP5.38
Rot. Bonds8

About methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate

methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate (PubChem CID 90704652) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate
PubChem CID90704652
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Namemethyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H30FN3O3/c1-37-27(35)15-8-20-4-9-22(10-5-20)29(28-25-14-11-23(31)18-26(25)33-30(28)36)32-24-12-6-21(7-13-24)19-34-16-2-3-17-34/h4-7,9-14,18,28H,2-3,8,15-17,19H2,1H3,(H,33,36)/b32-29+
InChIKeyOSRHXUSKIDLEIY-UUDCSCGESA-N
XLogP5.38
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate (CID 90704652) is methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate is COC(=O)CCc1ccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate?
The InChIKey is OSRHXUSKIDLEIY-UUDCSCGESA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-37-27(35)15-8-20-4-9-22(10-5-20)29(28-25-14-11-23(31)18-26(25)33-30(28)36)32-24-12-6-21(7-13-24)19-34-16-2-3-17-34/h4-7,9-14,18,28H,2-3,8,15-17,19H2,1H3,(H,33,36)/b32-29+.
What are the key properties of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate?
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate has a molecular weight of 499.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate is sourced from PubChem (CID 90704652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).