(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid

C23H23N3O5 — CID 29129232

IUPAC(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C23H23N3O5/c27-22(20-14-30-18-7-3-4-8-19(18)31-20)26-11-9-25(10-12-26)21(23(28)29)16-13-24-17-6-2-1-5-15(16)17/h1-8,13,20-21,24H,9-12,14H2,(H,28,29)/t20-,21-/m1/s1
InChIKeyOWGBLTNCEMEGCT-NHCUHLMSSA-N
MW421.45 g/mol
LogP2.28
Rot. Bonds4

About (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (PubChem CID 29129232) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
PubChem CID29129232
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C23H23N3O5/c27-22(20-14-30-18-7-3-4-8-19(18)31-20)26-11-9-25(10-12-26)21(23(28)29)16-13-24-17-6-2-1-5-15(16)17/h1-8,13,20-21,24H,9-12,14H2,(H,28,29)/t20-,21-/m1/s1
InChIKeyOWGBLTNCEMEGCT-NHCUHLMSSA-N
XLogP2.28
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42651433
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42651642
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 41118362
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
CID 24545413
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 25481810
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (CID 29129232) is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The InChIKey is OWGBLTNCEMEGCT-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-22(20-14-30-18-7-3-4-8-19(18)31-20)26-11-9-25(10-12-26)21(23(28)29)16-13-24-17-6-2-1-5-15(16)17/h1-8,13,20-21,24H,9-12,14H2,(H,28,29)/t20-,21-/m1/s1.
What are the key properties of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 421.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29129232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).