ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate

C24H27BrN2O3 — CID 1253698

IUPACethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H27BrN2O3/c1-3-30-24(29)21-16(2)27(17-10-6-4-7-11-17)20-14-19(25)23(28)18(22(20)21)15-26-12-8-5-9-13-26/h4,6-7,10-11,14,28H,3,5,8-9,12-13,15H2,1-2H3
InChIKeyHFHPGVWSPQSRDS-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.57
Rot. Bonds5

About ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 1253698) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID1253698
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Nameethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H27BrN2O3/c1-3-30-24(29)21-16(2)27(17-10-6-4-7-11-17)20-14-19(25)23(28)18(22(20)21)15-26-12-8-5-9-13-26/h4,6-7,10-11,14,28H,3,5,8-9,12-13,15H2,1-2H3
InChIKeyHFHPGVWSPQSRDS-UHFFFAOYSA-N
XLogP5.57
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.57
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 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 1253698) is ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is HFHPGVWSPQSRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-3-30-24(29)21-16(2)27(17-10-6-4-7-11-17)20-14-19(25)23(28)18(22(20)21)15-26-12-8-5-9-13-26/h4,6-7,10-11,14,28H,3,5,8-9,12-13,15H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 471.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 1253698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).