ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate

C23H24BrClN2O2 — CID 143235022

IUPACethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c(n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1(C)C
InChIInChI=1S/C23H24BrClN2O2/c1-4-29-22(28)27-12-11-18-19-13-16(24)7-10-20(19)26(21(18)23(27,2)3)14-15-5-8-17(25)9-6-15/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyRGNHUBFUOUFJJX-UHFFFAOYSA-N
MW475.81 g/mol
LogP6.36
Rot. Bonds3

About ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 143235022) has the molecular formula C23H24BrClN2O2 and a molecular weight of 475.81 g/mol. Its IUPAC name is ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate
PubChem CID143235022
Molecular FormulaC23H24BrClN2O2
Molecular Weight475.81 g/mol
Exact Mass474.07
IUPAC Nameethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c(n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1(C)C
InChIInChI=1S/C23H24BrClN2O2/c1-4-29-22(28)27-12-11-18-19-13-16(24)7-10-20(19)26(21(18)23(27,2)3)14-15-5-8-17(25)9-6-15/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyRGNHUBFUOUFJJX-UHFFFAOYSA-N
XLogP6.36
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate (CID 143235022) is ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c(n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1(C)C.
What is the InChIKey of ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RGNHUBFUOUFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN2O2/c1-4-29-22(28)27-12-11-18-19-13-16(24)7-10-20(19)26(21(18)23(27,2)3)14-15-5-8-17(25)9-6-15/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 475.81 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-9-[(4-chlorophenyl)methyl]-1,1-dimethyl-3,4-dihydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 143235022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).