5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

C27H26ClFN2O3S — CID 10279311

IUPAC5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H26ClFN2O3S/c1-34-25-6-2-17(12-22(25)27(32)33)14-30-10-8-18(9-11-30)23-16-31(15-20-4-7-26(28)35-20)24-13-19(29)3-5-21(23)24/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,32,33)
InChIKeyKQSXGBBQVLGKRD-UHFFFAOYSA-N
MW513.03 g/mol
LogP6.63
Rot. Bonds7

About 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10279311) has the molecular formula C27H26ClFN2O3S and a molecular weight of 513.03 g/mol. Its IUPAC name is 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10279311
Molecular FormulaC27H26ClFN2O3S
Molecular Weight513.03 g/mol
Exact Mass512.13
IUPAC Name5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H26ClFN2O3S/c1-34-25-6-2-17(12-22(25)27(32)33)14-30-10-8-18(9-11-30)23-16-31(15-20-4-7-26(28)35-20)24-13-19(29)3-5-21(23)24/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,32,33)
InChIKeyKQSXGBBQVLGKRD-UHFFFAOYSA-N
XLogP6.63
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10279311) is 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is KQSXGBBQVLGKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O3S/c1-34-25-6-2-17(12-22(25)27(32)33)14-30-10-8-18(9-11-30)23-16-31(15-20-4-7-26(28)35-20)24-13-19(29)3-5-21(23)24/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,32,33).
What are the key properties of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 513.03 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10279311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).