ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride

C21H25ClN2O3 — CID 2839013

IUPACethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C21H24N2O3.ClH/c1-5-26-21(25)19-14(2)23(15-9-7-6-8-10-15)17-11-12-18(24)16(20(17)19)13-22(3)4;/h6-12,24H,5,13H2,1-4H3;1H
InChIKeyLRQZEAWFCSWYJO-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.30
Rot. Bonds5

About ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride (PubChem CID 2839013) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride
PubChem CID2839013
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C21H24N2O3.ClH/c1-5-26-21(25)19-14(2)23(15-9-7-6-8-10-15)17-11-12-18(24)16(20(17)19)13-22(3)4;/h6-12,24H,5,13H2,1-4H3;1H
InChIKeyLRQZEAWFCSWYJO-UHFFFAOYSA-N
XLogP4.30
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride (CID 2839013) is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride?
The InChIKey is LRQZEAWFCSWYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.ClH/c1-5-26-21(25)19-14(2)23(15-9-7-6-8-10-15)17-11-12-18(24)16(20(17)19)13-22(3)4;/h6-12,24H,5,13H2,1-4H3;1H.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride?
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-phenylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 2839013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).