methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate

C14H14BrNO2 — CID 170498387

IUPACmethyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C=CCCBr)cc2[nH]1
InChIInChI=1S/C14H14BrNO2/c1-18-14(17)13-9-11-6-5-10(4-2-3-7-15)8-12(11)16-13/h2,4-6,8-9,16H,3,7H2,1H3
InChIKeyYRZYFXHNYIVZKB-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.75
Rot. Bonds4

About methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate

methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate (PubChem CID 170498387) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
PubChem CID170498387
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Namemethyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C=CCCBr)cc2[nH]1
InChIInChI=1S/C14H14BrNO2/c1-18-14(17)13-9-11-6-5-10(4-2-3-7-15)8-12(11)16-13/h2,4-6,8-9,16H,3,7H2,1H3
InChIKeyYRZYFXHNYIVZKB-UHFFFAOYSA-N
XLogP3.75
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
CID 170489634
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
methyl 6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 25148905
ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
CID 170493243
6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
CID 170494846
methyl 4-[(E)-5-bromopent-1-enyl]benzoate
CID 21108951
(6-fluoro-1H-indol-2-yl)methanol;methyl 6-fluoro-1H-indole-2-carboxylate
CID 165084433
methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate
CID 169487509
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
5-(4-bromobut-1-enyl)-1H-indole
CID 170497591
1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
CID 170497744

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate (CID 170498387) is methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(C=CCCBr)cc2[nH]1.
What is the InChIKey of methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate?
The InChIKey is YRZYFXHNYIVZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-18-14(17)13-9-11-6-5-10(4-2-3-7-15)8-12(11)16-13/h2,4-6,8-9,16H,3,7H2,1H3.
What are the key properties of methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate?
methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate has a molecular weight of 308.18 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 170498387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).