ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate

C23H20N2O4 — CID 141060202

IUPACethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C(=O)Nc2cccc3ccccc23)Cc2ccccc2N1
InChIInChI=1S/C23H20N2O4/c1-2-29-22(28)23(14-16-9-4-6-12-18(16)25-23)20(26)21(27)24-19-13-7-10-15-8-3-5-11-17(15)19/h3-13,25H,2,14H2,1H3,(H,24,27)
InChIKeyNXJVQEVDHROLDR-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.32
Rot. Bonds5

About ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate

ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate (PubChem CID 141060202) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate
PubChem CID141060202
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Nameethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C(=O)Nc2cccc3ccccc23)Cc2ccccc2N1
InChIInChI=1S/C23H20N2O4/c1-2-29-22(28)23(14-16-9-4-6-12-18(16)25-23)20(26)21(27)24-19-13-7-10-15-8-3-5-11-17(15)19/h3-13,25H,2,14H2,1H3,(H,24,27)
InChIKeyNXJVQEVDHROLDR-UHFFFAOYSA-N
XLogP3.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 54519330
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CID 6500339
ethyl 2-[[1-[(2-ethoxy-2-oxoacetyl)amino]naphthalen-2-yl]amino]-2-oxoacetate
CID 15066353
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naphthalen-1-ylurea;hydrochloride
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ethyl 2-amino-1,3-dihydrophenalene-2-carboxylate
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ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
CID 102066296
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CID 3687369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate (CID 141060202) is ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate is CCOC(=O)C1(C(=O)C(=O)Nc2cccc3ccccc23)Cc2ccccc2N1.
What is the InChIKey of ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate?
The InChIKey is NXJVQEVDHROLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-2-29-22(28)23(14-16-9-4-6-12-18(16)25-23)20(26)21(27)24-19-13-7-10-15-8-3-5-11-17(15)19/h3-13,25H,2,14H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate?
ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(naphthalen-1-ylamino)-2-oxoacetyl]-1,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 141060202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).