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

C22H23ClN2O2 — CID 90466164

IUPAC4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCc1cc(Cl)c(CN2CCCCC2c2ccc(C(=O)O)cc2)c2cc[nH]c12
InChIInChI=1S/C22H23ClN2O2/c1-14-12-19(23)18(17-9-10-24-21(14)17)13-25-11-3-2-4-20(25)15-5-7-16(8-6-15)22(26)27/h5-10,12,20,24H,2-4,11,13H2,1H3,(H,26,27)
InChIKeyBVTJTVYFVKEMQJ-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.56
Rot. Bonds4

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

4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 90466164) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID90466164
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCc1cc(Cl)c(CN2CCCCC2c2ccc(C(=O)O)cc2)c2cc[nH]c12
InChIInChI=1S/C22H23ClN2O2/c1-14-12-19(23)18(17-9-10-24-21(14)17)13-25-11-3-2-4-20(25)15-5-7-16(8-6-15)22(26)27/h5-10,12,20,24H,2-4,11,13H2,1H3,(H,26,27)
InChIKeyBVTJTVYFVKEMQJ-UHFFFAOYSA-N
XLogP5.56
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 90466164) is 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is Cc1cc(Cl)c(CN2CCCCC2c2ccc(C(=O)O)cc2)c2cc[nH]c12.
What is the InChIKey of 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is BVTJTVYFVKEMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-14-12-19(23)18(17-9-10-24-21(14)17)13-25-11-3-2-4-20(25)15-5-7-16(8-6-15)22(26)27/h5-10,12,20,24H,2-4,11,13H2,1H3,(H,26,27).
What are the key properties of 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 382.89 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 90466164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).