4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid

C19H18BrNO2 — CID 171714095

IUPAC4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid
SMILESCC(C)c1cn(Cc2ccc(C(=O)O)cc2)c2cc(Br)ccc12
InChIInChI=1S/C19H18BrNO2/c1-12(2)17-11-21(18-9-15(20)7-8-16(17)18)10-13-3-5-14(6-4-13)19(22)23/h3-9,11-12H,10H2,1-2H3,(H,22,23)
InChIKeyKGCLGLOEVJNOTD-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.27
Rot. Bonds4

About 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid

4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid (PubChem CID 171714095) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid
PubChem CID171714095
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid
SMILESCC(C)c1cn(Cc2ccc(C(=O)O)cc2)c2cc(Br)ccc12
InChIInChI=1S/C19H18BrNO2/c1-12(2)17-11-21(18-9-15(20)7-8-16(17)18)10-13-3-5-14(6-4-13)19(22)23/h3-9,11-12H,10H2,1-2H3,(H,22,23)
InChIKeyKGCLGLOEVJNOTD-UHFFFAOYSA-N
XLogP5.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid (CID 171714095) is 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid is CC(C)c1cn(Cc2ccc(C(=O)O)cc2)c2cc(Br)ccc12.
What is the InChIKey of 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid?
The InChIKey is KGCLGLOEVJNOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-12(2)17-11-21(18-9-15(20)7-8-16(17)18)10-13-3-5-14(6-4-13)19(22)23/h3-9,11-12H,10H2,1-2H3,(H,22,23).
What are the key properties of 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid?
4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid has a molecular weight of 372.26 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 171714095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).