ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate

C18H16BrNO2 — CID 69486311

IUPACethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1Cc1ccccc1
InChIInChI=1S/C18H16BrNO2/c1-2-22-18(21)17-15(10-12-6-4-3-5-7-12)14-11-13(19)8-9-16(14)20-17/h3-9,11,20H,2,10H2,1H3
InChIKeyMBPSVROHGODEKF-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.70
Rot. Bonds4

About ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate

ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate (PubChem CID 69486311) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
PubChem CID69486311
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Nameethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1Cc1ccccc1
InChIInChI=1S/C18H16BrNO2/c1-2-22-18(21)17-15(10-12-6-4-3-5-7-12)14-11-13(19)8-9-16(14)20-17/h3-9,11,20H,2,10H2,1H3
InChIKeyMBPSVROHGODEKF-UHFFFAOYSA-N
XLogP4.70
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
CID 23244768
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
CID 146459885
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate
CID 135069630
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
3-benzyl-1H-indole-2-carboxamide
CID 70180298
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
CID 102170436
ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate (CID 69486311) is ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate?
The InChIKey is MBPSVROHGODEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-2-22-18(21)17-15(10-12-6-4-3-5-7-12)14-11-13(19)8-9-16(14)20-17/h3-9,11,20H,2,10H2,1H3.
What are the key properties of ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate?
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate has a molecular weight of 358.24 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 69486311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).