[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate

C30H24F2N2O4 — CID 68546824

IUPAC[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)CCc4ccccc4N)cc3)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C30H24F2N2O4/c1-37-21-11-7-19(8-12-21)30(23-15-16-24(31)27(32)28(23)34-29(30)36)20-9-13-22(14-10-20)38-26(35)17-6-18-4-2-3-5-25(18)33/h2-5,7-16H,6,17,33H2,1H3,(H,34,36)
InChIKeyKQWSXAPHRMMMTQ-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.38
Rot. Bonds7

About [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate

[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate (PubChem CID 68546824) has the molecular formula C30H24F2N2O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate.

Molecular Properties

Compound Name[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate
PubChem CID68546824
Molecular FormulaC30H24F2N2O4
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)CCc4ccccc4N)cc3)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C30H24F2N2O4/c1-37-21-11-7-19(8-12-21)30(23-15-16-24(31)27(32)28(23)34-29(30)36)20-9-13-22(14-10-20)38-26(35)17-6-18-4-2-3-5-25(18)33/h2-5,7-16H,6,17,33H2,1H3,(H,34,36)
InChIKeyKQWSXAPHRMMMTQ-UHFFFAOYSA-N
XLogP5.38
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate?
The IUPAC name of [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate (CID 68546824) is [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate.
What is the SMILES notation for [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate?
The canonical SMILES for [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate is COc1ccc(C2(c3ccc(OC(=O)CCc4ccccc4N)cc3)C(=O)Nc3c2ccc(F)c3F)cc1.
What is the InChIKey of [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate?
The InChIKey is KQWSXAPHRMMMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O4/c1-37-21-11-7-19(8-12-21)30(23-15-16-24(31)27(32)28(23)34-29(30)36)20-9-13-22(14-10-20)38-26(35)17-6-18-4-2-3-5-25(18)33/h2-5,7-16H,6,17,33H2,1H3,(H,34,36).
What are the key properties of [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate?
[4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate has a molecular weight of 514.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6,7-difluoro-3-(4-methoxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] 3-(2-aminophenyl)propanoate is sourced from PubChem (CID 68546824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).