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

C24H26F2N2O3 — CID 170273268

IUPAC3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1C(F)F
InChIInChI=1S/C24H26F2N2O3/c1-14-11-21(31-2)19(17-8-9-27-22(14)17)13-28-10-4-3-5-20(28)16-7-6-15(24(29)30)12-18(16)23(25)26/h6-9,11-12,20,23,27H,3-5,10,13H2,1-2H3,(H,29,30)
InChIKeySDINLOQXHIFKBG-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.85
Rot. Bonds6

About 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 170273268) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID170273268
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1C(F)F
InChIInChI=1S/C24H26F2N2O3/c1-14-11-21(31-2)19(17-8-9-27-22(14)17)13-28-10-4-3-5-20(28)16-7-6-15(24(29)30)12-18(16)23(25)26/h6-9,11-12,20,23,27H,3-5,10,13H2,1-2H3,(H,29,30)
InChIKeySDINLOQXHIFKBG-UHFFFAOYSA-N
XLogP5.85
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 170273268) is 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is SDINLOQXHIFKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-14-11-21(31-2)19(17-8-9-27-22(14)17)13-28-10-4-3-5-20(28)16-7-6-15(24(29)30)12-18(16)23(25)26/h6-9,11-12,20,23,27H,3-5,10,13H2,1-2H3,(H,29,30).
What are the key properties of 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 428.48 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 170273268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).