3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

C20H18N2O4 — CID 46846949

IUPAC3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H18N2O4/c23-17-7-3-6-15-19(17)12(8-9-18(24)25)16(21-15)10-13-11-4-1-2-5-14(11)22-20(13)26/h1-2,4-5,10,21H,3,6-9H2,(H,22,26)(H,24,25)/b13-10-
InChIKeyMMGOTJIEBBQFCL-RAXLEYEMSA-N
MW350.37 g/mol
LogP3.04
Rot. Bonds4

About 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 46846949) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID46846949
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H18N2O4/c23-17-7-3-6-15-19(17)12(8-9-18(24)25)16(21-15)10-13-11-4-1-2-5-14(11)22-20(13)26/h1-2,4-5,10,21H,3,6-9H2,(H,22,26)(H,24,25)/b13-10-
InChIKeyMMGOTJIEBBQFCL-RAXLEYEMSA-N
XLogP3.04
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 46846949) is 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is O=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is MMGOTJIEBBQFCL-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-17-7-3-6-15-19(17)12(8-9-18(24)25)16(21-15)10-13-11-4-1-2-5-14(11)22-20(13)26/h1-2,4-5,10,21H,3,6-9H2,(H,22,26)(H,24,25)/b13-10-.
What are the key properties of 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 46846949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).