(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid

C24H25ClN2O4 — CID 51974229

IUPAC(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H25ClN2O4/c25-18-6-7-19-20(14-27(15-22(28)29)21(19)13-18)23(24(30)31)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17,23H,8-12,15H2,(H,28,29)(H,30,31)/t23-/m1/s1
InChIKeyMAYYZCHBPAMBIK-HSZRJFAPSA-N
MW440.93 g/mol
LogP4.46
Rot. Bonds7

About (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid

(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid (PubChem CID 51974229) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
PubChem CID51974229
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H25ClN2O4/c25-18-6-7-19-20(14-27(15-22(28)29)21(19)13-18)23(24(30)31)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17,23H,8-12,15H2,(H,28,29)(H,30,31)/t23-/m1/s1
InChIKeyMAYYZCHBPAMBIK-HSZRJFAPSA-N
XLogP4.46
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51718561
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45491834
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid?
The IUPAC name of (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid (CID 51974229) is (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid?
The canonical SMILES for (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid is O=C(O)Cn1cc([C@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid?
The InChIKey is MAYYZCHBPAMBIK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c25-18-6-7-19-20(14-27(15-22(28)29)21(19)13-18)23(24(30)31)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17,23H,8-12,15H2,(H,28,29)(H,30,31)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid?
(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid has a molecular weight of 440.93 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid is sourced from PubChem (CID 51974229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).