4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C27H26BrN3O2 — CID 10185564

IUPAC4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(CN2CCC(c3cn(Cc4ccncc4)c4ccccc34)CC2)c1
InChIInChI=1S/C27H26BrN3O2/c28-25-6-5-21(27(32)33)15-22(25)17-30-13-9-20(10-14-30)24-18-31(16-19-7-11-29-12-8-19)26-4-2-1-3-23(24)26/h1-8,11-12,15,18,20H,9-10,13-14,16-17H2,(H,32,33)
InChIKeySDHRXHBKYFXBSL-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.92
Rot. Bonds6

About 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10185564) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10185564
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(CN2CCC(c3cn(Cc4ccncc4)c4ccccc34)CC2)c1
InChIInChI=1S/C27H26BrN3O2/c28-25-6-5-21(27(32)33)15-22(25)17-30-13-9-20(10-14-30)24-18-31(16-19-7-11-29-12-8-19)26-4-2-1-3-23(24)26/h1-8,11-12,15,18,20H,9-10,13-14,16-17H2,(H,32,33)
InChIKeySDHRXHBKYFXBSL-UHFFFAOYSA-N
XLogP5.92
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10185564) is 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Br)c(CN2CCC(c3cn(Cc4ccncc4)c4ccccc34)CC2)c1.
What is the InChIKey of 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is SDHRXHBKYFXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c28-25-6-5-21(27(32)33)15-22(25)17-30-13-9-20(10-14-30)24-18-31(16-19-7-11-29-12-8-19)26-4-2-1-3-23(24)26/h1-8,11-12,15,18,20H,9-10,13-14,16-17H2,(H,32,33).
What are the key properties of 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 504.43 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10185564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).