2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

C22H23N3O4 — CID 42649300

IUPAC2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=CN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIInChI=1S/C22H23N3O4/c26-15-24-8-10-25(11-9-24)21(22(27)28)19-13-23-20-7-6-17(12-18(19)20)29-14-16-4-2-1-3-5-16/h1-7,12-13,15,21,23H,8-11,14H2,(H,27,28)
InChIKeyLAPMKVQYFDJCJO-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.65
Rot. Bonds7

About 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 42649300) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID42649300
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=CN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIInChI=1S/C22H23N3O4/c26-15-24-8-10-25(11-9-24)21(22(27)28)19-13-23-20-7-6-17(12-18(19)20)29-14-16-4-2-1-3-5-16/h1-7,12-13,15,21,23H,8-11,14H2,(H,27,28)
InChIKeyLAPMKVQYFDJCJO-UHFFFAOYSA-N
XLogP2.65
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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
(2R)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42534009
(2S)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39354333
2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42654706
(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 29111929
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-[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
2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649805
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 42649300) is 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is O=CN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1.
What is the InChIKey of 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is LAPMKVQYFDJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-15-24-8-10-25(11-9-24)21(22(27)28)19-13-23-20-7-6-17(12-18(19)20)29-14-16-4-2-1-3-5-16/h1-7,12-13,15,21,23H,8-11,14H2,(H,27,28).
What are the key properties of 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 393.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42649300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).