ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate

C23H25BrN2O2 — CID 68937693

IUPACethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(Br)cccc2c1CCCN1CCCc2ccccc21
InChIInChI=1S/C23H25BrN2O2/c1-2-28-23(27)22-18(17-10-5-12-19(24)21(17)25-22)11-7-15-26-14-6-9-16-8-3-4-13-20(16)26/h3-5,8,10,12-13,25H,2,6-7,9,11,14-15H2,1H3
InChIKeyDFWJSIHOYIEPFN-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.49
Rot. Bonds6

About ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate

ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate (PubChem CID 68937693) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate
PubChem CID68937693
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Nameethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(Br)cccc2c1CCCN1CCCc2ccccc21
InChIInChI=1S/C23H25BrN2O2/c1-2-28-23(27)22-18(17-10-5-12-19(24)21(17)25-22)11-7-15-26-14-6-9-16-8-3-4-13-20(16)26/h3-5,8,10,12-13,25H,2,6-7,9,11,14-15H2,1H3
InChIKeyDFWJSIHOYIEPFN-UHFFFAOYSA-N
XLogP5.49
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate (CID 68937693) is ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(Br)cccc2c1CCCN1CCCc2ccccc21.
What is the InChIKey of ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate?
The InChIKey is DFWJSIHOYIEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-2-28-23(27)22-18(17-10-5-12-19(24)21(17)25-22)11-7-15-26-14-6-9-16-8-3-4-13-20(16)26/h3-5,8,10,12-13,25H,2,6-7,9,11,14-15H2,1H3.
What are the key properties of ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate?
ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 68937693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).