benzyl 7-bromo-3-formylindole-1-carboxylate

C17H12BrNO3 — CID 53419258

IUPACbenzyl 7-bromo-3-formylindole-1-carboxylate
SMILESO=Cc1cn(C(=O)OCc2ccccc2)c2c(Br)cccc12
InChIInChI=1S/C17H12BrNO3/c18-15-8-4-7-14-13(10-20)9-19(16(14)15)17(21)22-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyJZXPXJCOFQXUKP-UHFFFAOYSA-N
MW358.19 g/mol
LogP4.40
Rot. Bonds3

About benzyl 7-bromo-3-formylindole-1-carboxylate

benzyl 7-bromo-3-formylindole-1-carboxylate (PubChem CID 53419258) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is benzyl 7-bromo-3-formylindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-3-formylindole-1-carboxylate
PubChem CID53419258
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Namebenzyl 7-bromo-3-formylindole-1-carboxylate
SMILESO=Cc1cn(C(=O)OCc2ccccc2)c2c(Br)cccc12
InChIInChI=1S/C17H12BrNO3/c18-15-8-4-7-14-13(10-20)9-19(16(14)15)17(21)22-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyJZXPXJCOFQXUKP-UHFFFAOYSA-N
XLogP4.40
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-bromoindole-1-carboxylate
CID 135393991
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
benzyl 5-bromoisoindole-2-carboxylate
CID 90271485
benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 163751186
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
CID 102041280
(3-bromo-2-phenylmethoxyphenyl)-phenylmethanone
CID 58238538
CID 174906307
CID 174906307
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 10769498

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-3-formylindole-1-carboxylate?
The IUPAC name of benzyl 7-bromo-3-formylindole-1-carboxylate (CID 53419258) is benzyl 7-bromo-3-formylindole-1-carboxylate.
What is the SMILES notation for benzyl 7-bromo-3-formylindole-1-carboxylate?
The canonical SMILES for benzyl 7-bromo-3-formylindole-1-carboxylate is O=Cc1cn(C(=O)OCc2ccccc2)c2c(Br)cccc12.
What is the InChIKey of benzyl 7-bromo-3-formylindole-1-carboxylate?
The InChIKey is JZXPXJCOFQXUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-15-8-4-7-14-13(10-20)9-19(16(14)15)17(21)22-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of benzyl 7-bromo-3-formylindole-1-carboxylate?
benzyl 7-bromo-3-formylindole-1-carboxylate has a molecular weight of 358.19 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-3-formylindole-1-carboxylate is sourced from PubChem (CID 53419258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).