2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

C22H25N3O5S — CID 42653902

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCS(=O)(=O)N1CCN(C(C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1
InChIInChI=1S/C22H25N3O5S/c1-31(28,29)25-11-9-24(10-12-25)21(22(26)27)19-14-23-20-13-17(7-8-18(19)20)30-15-16-5-3-2-4-6-16/h2-8,13-14,21,23H,9-12,15H2,1H3,(H,26,27)
InChIKeyNYJJVVFNMRZYHV-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.45
Rot. Bonds7

About 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 42653902) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID42653902
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCS(=O)(=O)N1CCN(C(C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1
InChIInChI=1S/C22H25N3O5S/c1-31(28,29)25-11-9-24(10-12-25)21(22(26)27)19-14-23-20-13-17(7-8-18(19)20)30-15-16-5-3-2-4-6-16/h2-8,13-14,21,23H,9-12,15H2,1H3,(H,26,27)
InChIKeyNYJJVVFNMRZYHV-UHFFFAOYSA-N
XLogP2.45
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylsulfonylpiperazin-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

(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-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
(2R)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42534009
(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 96565057
(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
(2S)-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39339668
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 42653902) is 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is CS(=O)(=O)N1CCN(C(C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is NYJJVVFNMRZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-31(28,29)25-11-9-24(10-12-25)21(22(26)27)19-14-23-20-13-17(7-8-18(19)20)30-15-16-5-3-2-4-6-16/h2-8,13-14,21,23H,9-12,15H2,1H3,(H,26,27).
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 443.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42653902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).