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

C24H25BrN2O4 — CID 51718561

IUPAC(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C24H25BrN2O4/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
InChIKeyHSFWXHAQYCVNPY-HSZRJFAPSA-N
MW485.38 g/mol
LogP4.57
Rot. Bonds7

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

(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid (PubChem CID 51718561) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
PubChem CID51718561
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C24H25BrN2O4/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
InChIKeyHSFWXHAQYCVNPY-HSZRJFAPSA-N
XLogP4.57
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
CID 51974229
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
(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
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-ylpiperazin-1-yl)acetic acid
CID 51974359
1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid
CID 51722166
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
The IUPAC name of (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid (CID 51718561) is (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
The canonical SMILES for (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid is O=C(O)Cn1cc([C@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(Br)cc21.
What is the InChIKey of (2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
The InChIKey is HSFWXHAQYCVNPY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25BrN2O4/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-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid?
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid has a molecular weight of 485.38 g/mol, XLogP of 4.57, 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-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 51718561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).