4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C23H24F2N2O3 — CID 138595711

IUPAC4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24F2N2O3/c1-14-11-20(30-2)18(17-7-9-26-21(14)17)13-27-10-8-23(24,25)12-19(27)15-3-5-16(6-4-15)22(28)29/h3-7,9,11,19,26H,8,10,12-13H2,1-2H3,(H,28,29)
InChIKeyYVAYFCCNMGZSIT-UHFFFAOYSA-N
MW414.45 g/mol
LogP5.16
Rot. Bonds5

About 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 138595711) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID138595711
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Name4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24F2N2O3/c1-14-11-20(30-2)18(17-7-9-26-21(14)17)13-27-10-8-23(24,25)12-19(27)15-3-5-16(6-4-15)22(28)29/h3-7,9,11,19,26H,8,10,12-13H2,1-2H3,(H,28,29)
InChIKeyYVAYFCCNMGZSIT-UHFFFAOYSA-N
XLogP5.16
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 138595711) is 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is YVAYFCCNMGZSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-14-11-20(30-2)18(17-7-9-26-21(14)17)13-27-10-8-23(24,25)12-19(27)15-3-5-16(6-4-15)22(28)29/h3-7,9,11,19,26H,8,10,12-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 414.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 138595711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).