1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid

C15H11BrN2O2 — CID 104798906

IUPAC1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2Cc2cncc(Br)c2)c1
InChIInChI=1S/C15H11BrN2O2/c16-13-5-10(7-17-8-13)9-18-4-3-11-6-12(15(19)20)1-2-14(11)18/h1-8H,9H2,(H,19,20)
InChIKeyHTQDANHVGFONJP-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.55
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid

1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid (PubChem CID 104798906) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
PubChem CID104798906
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2Cc2cncc(Br)c2)c1
InChIInChI=1S/C15H11BrN2O2/c16-13-5-10(7-17-8-13)9-18-4-3-11-6-12(15(19)20)1-2-14(11)18/h1-8H,9H2,(H,19,20)
InChIKeyHTQDANHVGFONJP-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboxylic acid
CID 63747713
1-[(3-propan-2-ylimidazol-4-yl)methyl]indole-5-carboxylic acid
CID 66153645
1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
CID 63881963
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
CID 175926008
CID 175926008

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid (CID 104798906) is 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(ccn2Cc2cncc(Br)c2)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid?
The InChIKey is HTQDANHVGFONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-13-5-10(7-17-8-13)9-18-4-3-11-6-12(15(19)20)1-2-14(11)18/h1-8H,9H2,(H,19,20).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid?
1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 104798906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).