ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate

C23H28N2O3 — CID 4608942

IUPACethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21
InChIInChI=1S/C23H28N2O3/c1-4-28-22(27)23(17-18-11-6-5-7-12-18)19-13-8-9-14-20(19)25(21(23)26)16-10-15-24(2)3/h5-9,11-14H,4,10,15-17H2,1-3H3
InChIKeyFVVDUGXSDYFBAC-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.03
Rot. Bonds8

About ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate

ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate (PubChem CID 4608942) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
PubChem CID4608942
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21
InChIInChI=1S/C23H28N2O3/c1-4-28-22(27)23(17-18-11-6-5-7-12-18)19-13-8-9-14-20(19)25(21(23)26)16-10-15-24(2)3/h5-9,11-14H,4,10,15-17H2,1-3H3
InChIKeyFVVDUGXSDYFBAC-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate (CID 4608942) is ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21.
What is the InChIKey of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate?
The InChIKey is FVVDUGXSDYFBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-28-22(27)23(17-18-11-6-5-7-12-18)19-13-8-9-14-20(19)25(21(23)26)16-10-15-24(2)3/h5-9,11-14H,4,10,15-17H2,1-3H3.
What are the key properties of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate?
ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate is sourced from PubChem (CID 4608942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).