ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate

C27H37N3O3 — CID 23935259

IUPACethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(N(CC)CC)cc2)c2ccc(OC(C)CN(C)C)cc12
InChIInChI=1S/C27H37N3O3/c1-8-29(9-2)21-11-13-22(14-12-21)30-20(5)26(27(31)32-10-3)24-17-23(15-16-25(24)30)33-19(4)18-28(6)7/h11-17,19H,8-10,18H2,1-7H3
InChIKeyKMOOZHFFUDUXGD-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.29
Rot. Bonds10

About ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate

ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate (PubChem CID 23935259) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate
PubChem CID23935259
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nameethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(N(CC)CC)cc2)c2ccc(OC(C)CN(C)C)cc12
InChIInChI=1S/C27H37N3O3/c1-8-29(9-2)21-11-13-22(14-12-21)30-20(5)26(27(31)32-10-3)24-17-23(15-16-25(24)30)33-19(4)18-28(6)7/h11-17,19H,8-10,18H2,1-7H3
InChIKeyKMOOZHFFUDUXGD-UHFFFAOYSA-N
XLogP5.29
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate (CID 23935259) is ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(N(CC)CC)cc2)c2ccc(OC(C)CN(C)C)cc12.
What is the InChIKey of ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate?
The InChIKey is KMOOZHFFUDUXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-8-29(9-2)21-11-13-22(14-12-21)30-20(5)26(27(31)32-10-3)24-17-23(15-16-25(24)30)33-19(4)18-28(6)7/h11-17,19H,8-10,18H2,1-7H3.
What are the key properties of ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate?
ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate is sourced from PubChem (CID 23935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).