4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid

C21H20N2O5 — CID 67454822

IUPAC4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2=CC(C)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-28-21(27)14-6-9-16-17(19(24)23-18(16)11-14)10-12(2)22-15-7-4-13(5-8-15)20(25)26/h4-12,22H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDWOCXFCQCGPNDP-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.40
Rot. Bonds6

About 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid

4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid (PubChem CID 67454822) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid
PubChem CID67454822
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2=CC(C)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-28-21(27)14-6-9-16-17(19(24)23-18(16)11-14)10-12(2)22-15-7-4-13(5-8-15)20(25)26/h4-12,22H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDWOCXFCQCGPNDP-UHFFFAOYSA-N
XLogP3.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid?
The IUPAC name of 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid (CID 67454822) is 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid?
The canonical SMILES for 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid is CCOC(=O)c1ccc2c(c1)NC(=O)C2=CC(C)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid?
The InChIKey is DWOCXFCQCGPNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-28-21(27)14-6-9-16-17(19(24)23-18(16)11-14)10-12(2)22-15-7-4-13(5-8-15)20(25)26/h4-12,22H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid?
4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 67454822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).