(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid

C22H25N3O4 — CID 29136541

IUPAC(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4c(OC)cccc34)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-28-16-8-6-15(7-9-16)24-10-12-25(13-11-24)21(22(26)27)18-14-23-20-17(18)4-3-5-19(20)29-2/h3-9,14,21,23H,10-13H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyZTLOGZWCCOXDLJ-OAQYLSRUSA-N
MW395.46 g/mol
LogP3.13
Rot. Bonds6

About (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid

(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid (PubChem CID 29136541) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
PubChem CID29136541
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4c(OC)cccc34)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-28-16-8-6-15(7-9-16)24-10-12-25(13-11-24)21(22(26)27)18-14-23-20-17(18)4-3-5-19(20)29-2/h3-9,14,21,23H,10-13H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyZTLOGZWCCOXDLJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
(2S)-2-(7-methoxy-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126918
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29139650
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29140317
(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 39308962
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
(2S)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 51973241
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid (CID 29136541) is (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid is COc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4c(OC)cccc34)CC2)cc1.
What is the InChIKey of (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid?
The InChIKey is ZTLOGZWCCOXDLJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-16-8-6-15(7-9-16)24-10-12-25(13-11-24)21(22(26)27)18-14-23-20-17(18)4-3-5-19(20)29-2/h3-9,14,21,23H,10-13H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of (2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid?
(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-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-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29136541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).