methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate

C13H14BrNO4 — CID 171861364

IUPACmethyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(O)C(O)CBr)c[nH]c2c1
InChIInChI=1S/C13H14BrNO4/c1-19-13(18)7-2-3-8-9(6-15-10(8)4-7)12(17)11(16)5-14/h2-4,6,11-12,15-17H,5H2,1H3
InChIKeyUQLHFTZACGRKEY-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate

methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate (PubChem CID 171861364) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate
PubChem CID171861364
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(O)C(O)CBr)c[nH]c2c1
InChIInChI=1S/C13H14BrNO4/c1-19-13(18)7-2-3-8-9(6-15-10(8)4-7)12(17)11(16)5-14/h2-4,6,11-12,15-17H,5H2,1H3
InChIKeyUQLHFTZACGRKEY-UHFFFAOYSA-N
XLogP1.74
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1H-indole-6-carboxylate
CID 170835557
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate
CID 171865464
methyl 3-undecanoyl-1H-indole-6-carboxylate
CID 12799952
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate (CID 171861364) is methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C(O)C(O)CBr)c[nH]c2c1.
What is the InChIKey of methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate?
The InChIKey is UQLHFTZACGRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-19-13(18)7-2-3-8-9(6-15-10(8)4-7)12(17)11(16)5-14/h2-4,6,11-12,15-17H,5H2,1H3.
What are the key properties of methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate?
methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 171861364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).