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

C26H24ClFN2O2S — CID 10163021

IUPAC3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C26H24ClFN2O2S/c27-25-7-5-21(33-25)15-30-16-23(22-6-4-20(28)13-24(22)30)18-8-10-29(11-9-18)14-17-2-1-3-19(12-17)26(31)32/h1-7,12-13,16,18H,8-11,14-15H2,(H,31,32)
InChIKeyNGJNCJZRCKXKPA-UHFFFAOYSA-N
MW483.01 g/mol
LogP6.62
Rot. Bonds6

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

3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10163021) has the molecular formula C26H24ClFN2O2S and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10163021
Molecular FormulaC26H24ClFN2O2S
Molecular Weight483.01 g/mol
Exact Mass482.12
IUPAC Name3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C26H24ClFN2O2S/c27-25-7-5-21(33-25)15-30-16-23(22-6-4-20(28)13-24(22)30)18-8-10-29(11-9-18)14-17-2-1-3-19(12-17)26(31)32/h1-7,12-13,16,18H,8-11,14-15H2,(H,31,32)
InChIKeyNGJNCJZRCKXKPA-UHFFFAOYSA-N
XLogP6.62
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

5-(5-Chlorothiophen-2-yl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252840
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
5-{4-[1-(5-chlorothiophen-2-ylmethyl)-6-fluoro-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10279311
5-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-2-methoxy-benzoic acid
CID 44392588
Sodium 5-[6-chloro-3-(2-methylpropyl)indol-1-yl]thiophene-2-carboxylate
CID 44448980
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid
CID 162669933
5-(3-Cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid
CID 51353127
4-(3-Cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
CID 58437368
3-((6-Chloro-7-fluoro-2-methyl-1-(2-oxo-2-(3-(pyridin-4-ylmethyl)pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)thio)benzoic acid
CID 117979213
3-((6-Chloro-7-fluoro-2-methyl-1-(2-oxo-2-(4-(pyridin-4-ylmethyl)piperidin-1-yl)ethyl)-1H-indol-3-yl)thio)benzoic acid
CID 117979269
3-((6-Chloro-1-(2-(2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-1-yl)-2-oxoethyl)-7-fluoro-2-methyl-1H-indol-3-yl)thio)benzoic acid
CID 117979387

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10163021) is 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)c1.
What is the InChIKey of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NGJNCJZRCKXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O2S/c27-25-7-5-21(33-25)15-30-16-23(22-6-4-20(28)13-24(22)30)18-8-10-29(11-9-18)14-17-2-1-3-19(12-17)26(31)32/h1-7,12-13,16,18H,8-11,14-15H2,(H,31,32).
What are the key properties of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 483.01 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10163021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).