(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C26H30N4O5 — CID 51719593

IUPAC(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c[nH]c2c1
InChIInChI=1S/C26H30N4O5/c1-16(2)25(31)28-18-4-5-19-20(13-27-21(19)12-18)24(26(32)33)30-9-7-29(8-10-30)14-17-3-6-22-23(11-17)35-15-34-22/h3-6,11-13,16,24,27H,7-10,14-15H2,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeyZEDMYTDJACBNQX-DEOSSOPVSA-N
MW478.55 g/mol
LogP3.43
Rot. Bonds7

About (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 51719593) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID51719593
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c[nH]c2c1
InChIInChI=1S/C26H30N4O5/c1-16(2)25(31)28-18-4-5-19-20(13-27-21(19)12-18)24(26(32)33)30-9-7-29(8-10-30)14-17-3-6-22-23(11-17)35-15-34-22/h3-6,11-13,16,24,27H,7-10,14-15H2,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeyZEDMYTDJACBNQX-DEOSSOPVSA-N
XLogP3.43
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-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

(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
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
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 51719593) is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c[nH]c2c1.
What is the InChIKey of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is ZEDMYTDJACBNQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)25(31)28-18-4-5-19-20(13-27-21(19)12-18)24(26(32)33)30-9-7-29(8-10-30)14-17-3-6-22-23(11-17)35-15-34-22/h3-6,11-13,16,24,27H,7-10,14-15H2,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 51719593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).