(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid

C28H30N4O3 — CID 29111929

IUPAC(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C28H30N4O3/c33-28(34)27(32-16-14-31(15-17-32)13-11-22-8-4-5-12-29-22)25-19-30-26-10-9-23(18-24(25)26)35-20-21-6-2-1-3-7-21/h1-10,12,18-19,27,30H,11,13-17,20H2,(H,33,34)/t27-/m1/s1
InChIKeyDAQBNOVCGOZLKI-HHHXNRCGSA-N
MW470.57 g/mol
LogP4.13
Rot. Bonds9

About (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid

(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid (PubChem CID 29111929) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
PubChem CID29111929
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C28H30N4O3/c33-28(34)27(32-16-14-31(15-17-32)13-11-22-8-4-5-12-29-22)25-19-30-26-10-9-23(18-24(25)26)35-20-21-6-2-1-3-7-21/h1-10,12,18-19,27,30H,11,13-17,20H2,(H,33,34)/t27-/m1/s1
InChIKeyDAQBNOVCGOZLKI-HHHXNRCGSA-N
XLogP4.13
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39339668
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
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653196
(2R)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42534009
(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39043538
2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653902
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29139650
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29111404
2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649805

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid (CID 29111929) is (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid is O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
The InChIKey is DAQBNOVCGOZLKI-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N4O3/c33-28(34)27(32-16-14-31(15-17-32)13-11-22-8-4-5-12-29-22)25-19-30-26-10-9-23(18-24(25)26)35-20-21-6-2-1-3-7-21/h1-10,12,18-19,27,30H,11,13-17,20H2,(H,33,34)/t27-/m1/s1.
What are the key properties of (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid?
(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29111929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).