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

C24H25N3O5 — CID 42651642

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C24H25N3O5/c1-15-21(16-6-2-3-7-17(16)25-15)22(24(29)30)26-10-12-27(13-11-26)23(28)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,20,22,25H,10-14H2,1H3,(H,29,30)
InChIKeySVLVSWGCULQKJA-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.59
Rot. Bonds4

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

2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid (PubChem CID 42651642) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
PubChem CID42651642
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C24H25N3O5/c1-15-21(16-6-2-3-7-17(16)25-15)22(24(29)30)26-10-12-27(13-11-26)23(28)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,20,22,25H,10-14H2,1H3,(H,29,30)
InChIKeySVLVSWGCULQKJA-UHFFFAOYSA-N
XLogP2.59
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29129232
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42651433
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651553
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
CID 24545413
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid (CID 42651642) is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid is Cc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is SVLVSWGCULQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-15-21(16-6-2-3-7-17(16)25-15)22(24(29)30)26-10-12-27(13-11-26)23(28)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,20,22,25H,10-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid?
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 435.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42651642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).