(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid

C22H25N3O4 — CID 29131719

IUPAC(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccccc4OC)CC3)c2c1
InChIInChI=1S/C22H25N3O4/c1-28-15-7-8-18-16(13-15)17(14-23-18)21(22(26)27)25-11-9-24(10-12-25)19-5-3-4-6-20(19)29-2/h3-8,13-14,21,23H,9-12H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyVVWJUGIOSRQPSM-OAQYLSRUSA-N
MW395.46 g/mol
LogP3.13
Rot. Bonds6

About (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid

(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid (PubChem CID 29131719) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
PubChem CID29131719
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccccc4OC)CC3)c2c1
InChIInChI=1S/C22H25N3O4/c1-28-15-7-8-18-16(13-15)17(14-23-18)21(22(26)27)25-11-9-24(10-12-25)19-5-3-4-6-20(19)29-2/h3-8,13-14,21,23H,9-12H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyVVWJUGIOSRQPSM-OAQYLSRUSA-N
XLogP3.13
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 42654111
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
(2S)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 51973241
(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid (CID 29131719) is (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid is COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccccc4OC)CC3)c2c1.
What is the InChIKey of (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid?
The InChIKey is VVWJUGIOSRQPSM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-15-7-8-18-16(13-15)17(14-23-18)21(22(26)27)25-11-9-24(10-12-25)19-5-3-4-6-20(19)29-2/h3-8,13-14,21,23H,9-12H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid?
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29131719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).