3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid

C19H17NO4 — CID 42656837

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCCO2)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17NO4/c21-19(22)10-14(15-11-20-16-4-2-1-3-13(15)16)12-5-6-17-18(9-12)24-8-7-23-17/h1-6,9,11,14,20H,7-8,10H2,(H,21,22)
InChIKeyGTYIVPKQKDXYFN-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.55
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 42656837) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
PubChem CID42656837
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCCO2)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17NO4/c21-19(22)10-14(15-11-20-16-4-2-1-3-13(15)16)12-5-6-17-18(9-12)24-8-7-23-17/h1-6,9,11,14,20H,7-8,10H2,(H,21,22)
InChIKeyGTYIVPKQKDXYFN-UHFFFAOYSA-N
XLogP3.55
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic 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

3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
3-(1,3-benzodioxol-5-yl)-3-(5-bromo-1H-indol-3-yl)-1-phenylpropan-1-one
CID 101415572
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40862796
(3R)-3-(1H-indol-3-yl)-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 139224809
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 17449108
2-(1H-indol-3-yl)butanedioic acid
CID 588708
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2606708

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid (CID 42656837) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid is O=C(O)CC(c1ccc2c(c1)OCCO2)c1c[nH]c2ccccc12.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GTYIVPKQKDXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-19(22)10-14(15-11-20-16-4-2-1-3-13(15)16)12-5-6-17-18(9-12)24-8-7-23-17/h1-6,9,11,14,20H,7-8,10H2,(H,21,22).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 42656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).