4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid

C15H10BrNO5S — CID 23646667

IUPAC4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc3cc[nH]c3c2)c1Br
InChIInChI=1S/C15H10BrNO5S/c16-11-12(22-6-10(18)19)14(15(20)21)23-13(11)8-2-1-7-3-4-17-9(7)5-8/h1-5,17H,6H2,(H,18,19)(H,20,21)
InChIKeyGLRIHXMJRAAYHS-UHFFFAOYSA-N
MW396.22 g/mol
LogP3.82
Rot. Bonds5

About 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid (PubChem CID 23646667) has the molecular formula C15H10BrNO5S and a molecular weight of 396.22 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid
PubChem CID23646667
Molecular FormulaC15H10BrNO5S
Molecular Weight396.22 g/mol
Exact Mass394.95
IUPAC Name4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc3cc[nH]c3c2)c1Br
InChIInChI=1S/C15H10BrNO5S/c16-11-12(22-6-10(18)19)14(15(20)21)23-13(11)8-2-1-7-3-4-17-9(7)5-8/h1-5,17H,6H2,(H,18,19)(H,20,21)
InChIKeyGLRIHXMJRAAYHS-UHFFFAOYSA-N
XLogP3.82
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 68832210
CID 68832210
CID 68832381
CID 68832381
CID 68832417
CID 68832417
CID 68833040
CID 68833040
CID 68833145
CID 68833145
CID 68833452
CID 68833452
CID 68833473
CID 68833473
CID 68833827
CID 68833827
CID 68834056
CID 68834056
CID 68834121
CID 68834121
CID 68834126
CID 68834126
CID 68834262
CID 68834262

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid (CID 23646667) is 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccc3cc[nH]c3c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid?
The InChIKey is GLRIHXMJRAAYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO5S/c16-11-12(22-6-10(18)19)14(15(20)21)23-13(11)8-2-1-7-3-4-17-9(7)5-8/h1-5,17H,6H2,(H,18,19)(H,20,21).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid has a molecular weight of 396.22 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-(1H-indol-6-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23646667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).