4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid

C26H22N2O4 — CID 57141753

IUPAC4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid
SMILESO=C1Nc2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2C1=CC1=CC2=C(CCCC2)C1
InChIInChI=1S/C26H22N2O4/c29-24(16-5-7-17(8-6-16)26(31)32)27-20-9-10-23-21(14-20)22(25(30)28-23)13-15-11-18-3-1-2-4-19(18)12-15/h5-11,13-14H,1-4,12H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyNIUCOZRSYFGNED-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.17
Rot. Bonds4

About 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid

4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid (PubChem CID 57141753) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid
PubChem CID57141753
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid
SMILESO=C1Nc2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2C1=CC1=CC2=C(CCCC2)C1
InChIInChI=1S/C26H22N2O4/c29-24(16-5-7-17(8-6-16)26(31)32)27-20-9-10-23-21(14-20)22(25(30)28-23)13-15-11-18-3-1-2-4-19(18)12-15/h5-11,13-14H,1-4,12H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyNIUCOZRSYFGNED-UHFFFAOYSA-N
XLogP5.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.17
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 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid (CID 57141753) is 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid is O=C1Nc2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2C1=CC1=CC2=C(CCCC2)C1.
What is the InChIKey of 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid?
The InChIKey is NIUCOZRSYFGNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c29-24(16-5-7-17(8-6-16)26(31)32)27-20-9-10-23-21(14-20)22(25(30)28-23)13-15-11-18-3-1-2-4-19(18)12-15/h5-11,13-14H,1-4,12H2,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid?
4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 57141753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).