2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

C27H30N4O4 — CID 42653196

IUPAC2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCc1noc(C)c1CN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIInChI=1S/C27H30N4O4/c1-18-24(19(2)35-29-18)16-30-10-12-31(13-11-30)26(27(32)33)23-15-28-25-9-8-21(14-22(23)25)34-17-20-6-4-3-5-7-20/h3-9,14-15,26,28H,10-13,16-17H2,1-2H3,(H,32,33)
InChIKeyAHRMLXUXSDNUKF-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 42653196) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID42653196
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCc1noc(C)c1CN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIInChI=1S/C27H30N4O4/c1-18-24(19(2)35-29-18)16-30-10-12-31(13-11-30)26(27(32)33)23-15-28-25-9-8-21(14-22(23)25)34-17-20-6-4-3-5-7-20/h3-9,14-15,26,28H,10-13,16-17H2,1-2H3,(H,32,33)
InChIKeyAHRMLXUXSDNUKF-UHFFFAOYSA-N
XLogP4.30
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
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
(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
(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
(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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494478
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29111404
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 51717794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 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) is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is Cc1noc(C)c1CN1CCN(C(C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is AHRMLXUXSDNUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18-24(19(2)35-29-18)16-30-10-12-31(13-11-30)26(27(32)33)23-15-28-25-9-8-21(14-22(23)25)34-17-20-6-4-3-5-7-20/h3-9,14-15,26,28H,10-13,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 474.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42653196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).