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

C21H20N2O5 — CID 68791797

IUPAC3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIInChI=1S/C21H20N2O5/c1-28-11-5-7-15-13(9-11)14(21(27)23-15)10-17-12(6-8-19(25)26)20-16(22-17)3-2-4-18(20)24/h5,7,9-10,22H,2-4,6,8H2,1H3,(H,23,27)(H,25,26)
InChIKeyVFELWNFPCMMHPQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.05
Rot. Bonds5

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

3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 68791797) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID68791797
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIInChI=1S/C21H20N2O5/c1-28-11-5-7-15-13(9-11)14(21(27)23-15)10-17-12(6-8-19(25)26)20-16(22-17)3-2-4-18(20)24/h5,7,9-10,22H,2-4,6,8H2,1H3,(H,23,27)(H,25,26)
InChIKeyVFELWNFPCMMHPQ-UHFFFAOYSA-N
XLogP3.05
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789647
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 46846547
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791156
ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 173111357
ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 59406604
ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 59406631
3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 46847378
ethyl 3-[2-[(Z)-(5-methyl-2-oxo-1,6-dihydroindol-6-id-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;yttrium
CID 59406641
ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 46846542
3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one
CID 68789979
3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
CID 5329163

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 68791797) is 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2.
What is the InChIKey of 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is VFELWNFPCMMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-28-11-5-7-15-13(9-11)14(21(27)23-15)10-17-12(6-8-19(25)26)20-16(22-17)3-2-4-18(20)24/h5,7,9-10,22H,2-4,6,8H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 68791797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).