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

C23H29ClN2O3 — CID 23723129

IUPACethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21.Cl
InChIInChI=1S/C23H28N2O3.ClH/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;1H
InChIKeyRRLUPKVQRZMBGR-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.45
Rot. Bonds8

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

ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride (PubChem CID 23723129) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride
PubChem CID23723129
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Nameethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21.Cl
InChIInChI=1S/C23H28N2O3.ClH/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;1H
InChIKeyRRLUPKVQRZMBGR-UHFFFAOYSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.45
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;hydrochloride?
The IUPAC name of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride (CID 23723129) is ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride is CCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21.Cl.
What is the InChIKey of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride?
The InChIKey is RRLUPKVQRZMBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH/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;1H.
What are the key properties of ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride?
ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.45, 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;hydrochloride is sourced from PubChem (CID 23723129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).