ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate

C22H23Br2NO3 — CID 91800373

IUPACethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CCCBr)n(C)c2cc(Br)c(OCc3ccccc3)cc12
InChIInChI=1S/C22H23Br2NO3/c1-3-27-22(26)21-16-12-20(28-14-15-8-5-4-6-9-15)17(24)13-19(16)25(2)18(21)10-7-11-23/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3
InChIKeyNYTICPFBBBWDGP-UHFFFAOYSA-N
MW509.24 g/mol
LogP6.02
Rot. Bonds8

About ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate

ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate (PubChem CID 91800373) has the molecular formula C22H23Br2NO3 and a molecular weight of 509.24 g/mol. Its IUPAC name is ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
PubChem CID91800373
Molecular FormulaC22H23Br2NO3
Molecular Weight509.24 g/mol
Exact Mass507.00
IUPAC Nameethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CCCBr)n(C)c2cc(Br)c(OCc3ccccc3)cc12
InChIInChI=1S/C22H23Br2NO3/c1-3-27-22(26)21-16-12-20(28-14-15-8-5-4-6-9-15)17(24)13-19(16)25(2)18(21)10-7-11-23/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3
InChIKeyNYTICPFBBBWDGP-UHFFFAOYSA-N
XLogP6.02
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.24
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
CID 163156966
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate (CID 91800373) is ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate is CCOC(=O)c1c(CCCBr)n(C)c2cc(Br)c(OCc3ccccc3)cc12.
What is the InChIKey of ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate?
The InChIKey is NYTICPFBBBWDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2NO3/c1-3-27-22(26)21-16-12-20(28-14-15-8-5-4-6-9-15)17(24)13-19(16)25(2)18(21)10-7-11-23/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate?
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate has a molecular weight of 509.24 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate is sourced from PubChem (CID 91800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).