3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid

C16H13BrN2O3 — CID 166376539

IUPAC3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NCc2cc3c(Br)cccc3[nH]2)c1
InChIInChI=1S/C16H13BrN2O3/c17-14-2-1-3-15-13(14)7-11(19-15)8-18-10-4-9(16(21)22)5-12(20)6-10/h1-7,18-20H,8H2,(H,21,22)
InChIKeyNIVLIBDMRAWACK-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.95
Rot. Bonds4

About 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid

3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid (PubChem CID 166376539) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid
PubChem CID166376539
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NCc2cc3c(Br)cccc3[nH]2)c1
InChIInChI=1S/C16H13BrN2O3/c17-14-2-1-3-15-13(14)7-11(19-15)8-18-10-4-9(16(21)22)5-12(20)6-10/h1-7,18-20H,8H2,(H,21,22)
InChIKeyNIVLIBDMRAWACK-UHFFFAOYSA-N
XLogP3.95
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid?
The IUPAC name of 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid (CID 166376539) is 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid is O=C(O)c1cc(O)cc(NCc2cc3c(Br)cccc3[nH]2)c1.
What is the InChIKey of 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid?
The InChIKey is NIVLIBDMRAWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-14-2-1-3-15-13(14)7-11(19-15)8-18-10-4-9(16(21)22)5-12(20)6-10/h1-7,18-20H,8H2,(H,21,22).
What are the key properties of 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid?
3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid has a molecular weight of 361.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 166376539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).