2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid

C23H26N2O3 — CID 42651859

IUPAC2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N2O3/c1-28-18-7-8-21-19(14-18)20(15-24-21)22(23(26)27)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14-15,17,22,24H,9-13H2,1H3,(H,26,27)
InChIKeyGACUVMZLEDSSHX-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.26
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid

2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 42651859) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
PubChem CID42651859
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N2O3/c1-28-18-7-8-21-19(14-18)20(15-24-21)22(23(26)27)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14-15,17,22,24H,9-13H2,1H3,(H,26,27)
InChIKeyGACUVMZLEDSSHX-UHFFFAOYSA-N
XLogP4.26
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one
CID 93125242
2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 42654111
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 26367416

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid (CID 42651859) is 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid is COc1ccc2[nH]cc(C(C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is GACUVMZLEDSSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-28-18-7-8-21-19(14-18)20(15-24-21)22(23(26)27)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14-15,17,22,24H,9-13H2,1H3,(H,26,27).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid?
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 378.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42651859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).