ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate

C13H11BrN2O2 — CID 170523084

IUPACethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
SMILES[C-]#[N+]Cn1c(C(=O)OCC)cc2cc(Br)ccc21
InChIInChI=1S/C13H11BrN2O2/c1-3-18-13(17)12-7-9-6-10(14)4-5-11(9)16(12)8-15-2/h4-7H,3,8H2,1H3
InChIKeyXNMBDBGDNRWEFE-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.46
Rot. Bonds3

About ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate

ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate (PubChem CID 170523084) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
PubChem CID170523084
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Nameethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
SMILES[C-]#[N+]Cn1c(C(=O)OCC)cc2cc(Br)ccc21
InChIInChI=1S/C13H11BrN2O2/c1-3-18-13(17)12-7-9-6-10(14)4-5-11(9)16(12)8-15-2/h4-7H,3,8H2,1H3
InChIKeyXNMBDBGDNRWEFE-UHFFFAOYSA-N
XLogP3.46
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-1-(2-methylpropyl)indole-2-carboxylate
CID 146348691
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
CID 71427681
ethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-hydroxyindole-2-carboxylate
CID 142737066
ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate
CID 167438492
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 7-bromo-1-butylindole-2-carboxylate
CID 171662940
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate (CID 170523084) is ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate is [C-]#[N+]Cn1c(C(=O)OCC)cc2cc(Br)ccc21.
What is the InChIKey of ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate?
The InChIKey is XNMBDBGDNRWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-3-18-13(17)12-7-9-6-10(14)4-5-11(9)16(12)8-15-2/h4-7H,3,8H2,1H3.
What are the key properties of ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate?
ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate is sourced from PubChem (CID 170523084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).