(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

C28H29N3O4 — CID 29139650

IUPAC(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIInChI=1S/C28H29N3O4/c1-34-22-9-7-21(8-10-22)30-13-15-31(16-14-30)27(28(32)33)25-18-29-26-17-23(11-12-24(25)26)35-19-20-5-3-2-4-6-20/h2-12,17-18,27,29H,13-16,19H2,1H3,(H,32,33)/t27-/m1/s1
InChIKeyXIDNVBCZOSCQHK-HHHXNRCGSA-N
MW471.56 g/mol
LogP4.70
Rot. Bonds8

About (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 29139650) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID29139650
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIInChI=1S/C28H29N3O4/c1-34-22-9-7-21(8-10-22)30-13-15-31(16-14-30)27(28(32)33)25-18-29-26-17-23(11-12-24(25)26)35-19-20-5-3-2-4-6-20/h2-12,17-18,27,29H,13-16,19H2,1H3,(H,32,33)/t27-/m1/s1
InChIKeyXIDNVBCZOSCQHK-HHHXNRCGSA-N
XLogP4.70
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649805
(2R)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42534009
2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653902
(2S)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 51973241
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29111404
(2S)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39041298
(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 96565057
(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42654706
(2S)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39354333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 29139650) is (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is COc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(OCc5ccccc5)ccc34)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is XIDNVBCZOSCQHK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-34-22-9-7-21(8-10-22)30-13-15-31(16-14-30)27(28(32)33)25-18-29-26-17-23(11-12-24(25)26)35-19-20-5-3-2-4-6-20/h2-12,17-18,27,29H,13-16,19H2,1H3,(H,32,33)/t27-/m1/s1.
What are the key properties of (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 471.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29139650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).