2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

C21H20N2O5 — CID 57065805

IUPAC2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
SMILESO=C(O)CCc1ccc2c(c1)C(=Cc1[nH]c3c(c1C(=O)O)CCCC3)C(=O)N2
InChIInChI=1S/C21H20N2O5/c24-18(25)8-6-11-5-7-16-13(9-11)14(20(26)23-16)10-17-19(21(27)28)12-3-1-2-4-15(12)22-17/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyQCYDFBSWHWTYKM-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.10
Rot. Bonds5

About 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid (PubChem CID 57065805) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
PubChem CID57065805
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
SMILESO=C(O)CCc1ccc2c(c1)C(=Cc1[nH]c3c(c1C(=O)O)CCCC3)C(=O)N2
InChIInChI=1S/C21H20N2O5/c24-18(25)8-6-11-5-7-16-13(9-11)14(20(26)23-16)10-17-19(21(27)28)12-3-1-2-4-15(12)22-17/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyQCYDFBSWHWTYKM-UHFFFAOYSA-N
XLogP3.10
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
CID 5329163
3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651795
3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid
CID 54489209
5-ethyl-3-[(3-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57029849
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651806
(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
CID 177410652
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797
2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
CID 85155105
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid
CID 57097106
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
3-[(3-methoxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
CID 57136694

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
The IUPAC name of 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid (CID 57065805) is 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid is O=C(O)CCc1ccc2c(c1)C(=Cc1[nH]c3c(c1C(=O)O)CCCC3)C(=O)N2.
What is the InChIKey of 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
The InChIKey is QCYDFBSWHWTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-18(25)8-6-11-5-7-16-13(9-11)14(20(26)23-16)10-17-19(21(27)28)12-3-1-2-4-15(12)22-17/h5,7,9-10,22H,1-4,6,8H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 57065805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).