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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Related Compounds

methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate
CID 70026530
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate
CID 21374061
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid
CID 73002091
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
CID 174232199
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

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).