3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid

C27H26FN3O3 — CID 69380185

IUPAC3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid
SMILESCN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H26FN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14-
InChIKeyOUMBJTAMMZGTCP-UCQKPKSFSA-N
MW459.52 g/mol
LogP5.14
Rot. Bonds8

About 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid

3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid (PubChem CID 69380185) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid
PubChem CID69380185
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid
SMILESCN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H26FN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14-
InChIKeyOUMBJTAMMZGTCP-UCQKPKSFSA-N
XLogP5.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid (CID 69380185) is 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid is CN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?
The InChIKey is OUMBJTAMMZGTCP-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14-.
What are the key properties of 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid?
3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid has a molecular weight of 459.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(dimethylamino)methyl]anilino]-4-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 69380185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).