5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

C31H31FN2O5 — CID 10186751

IUPAC5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2CCC(c3cn(CCCOc4ccc5c(c4)OCO5)c4ccccc34)CC2)ccc1F
InChIInChI=1S/C31H31FN2O5/c32-27-8-6-21(16-25(27)31(35)36)18-33-13-10-22(11-14-33)26-19-34(28-5-2-1-4-24(26)28)12-3-15-37-23-7-9-29-30(17-23)39-20-38-29/h1-2,4-9,16-17,19,22H,3,10-15,18,20H2,(H,35,36)
InChIKeyZHNQGSMWJYWSQI-UHFFFAOYSA-N
MW530.60 g/mol
LogP6.06
Rot. Bonds9

About 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 10186751) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID10186751
Molecular FormulaC31H31FN2O5
Molecular Weight530.60 g/mol
Exact Mass530.22
IUPAC Name5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2CCC(c3cn(CCCOc4ccc5c(c4)OCO5)c4ccccc34)CC2)ccc1F
InChIInChI=1S/C31H31FN2O5/c32-27-8-6-21(16-25(27)31(35)36)18-33-13-10-22(11-14-33)26-19-34(28-5-2-1-4-24(26)28)12-3-15-37-23-7-9-29-30(17-23)39-20-38-29/h1-2,4-9,16-17,19,22H,3,10-15,18,20H2,(H,35,36)
InChIKeyZHNQGSMWJYWSQI-UHFFFAOYSA-N
XLogP6.06
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 10186751) is 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(CN2CCC(c3cn(CCCOc4ccc5c(c4)OCO5)c4ccccc34)CC2)ccc1F.
What is the InChIKey of 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is ZHNQGSMWJYWSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O5/c32-27-8-6-21(16-25(27)31(35)36)18-33-13-10-22(11-14-33)26-19-34(28-5-2-1-4-24(26)28)12-3-15-37-23-7-9-29-30(17-23)39-20-38-29/h1-2,4-9,16-17,19,22H,3,10-15,18,20H2,(H,35,36).
What are the key properties of 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 530.60 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 10186751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).