4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid

C20H28N2O5S — CID 70160472

IUPAC4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid
SMILESC[C@H](N)CN1CCc2ccc(C3(O)CCSCC3)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H24N2OS.C4H4O4/c1-12(17)11-18-7-4-13-2-3-14(10-15(13)18)16(19)5-8-20-9-6-16;5-3(6)1-2-4(7)8/h2-3,10,12,19H,4-9,11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1
InChIKeyZWTGFQJBWOZRDS-YDALLXLXSA-N
MW408.52 g/mol
LogP1.82
Rot. Bonds5

About 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid

4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid (PubChem CID 70160472) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid.

Molecular Properties

Compound Name4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid
PubChem CID70160472
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid
SMILESC[C@H](N)CN1CCc2ccc(C3(O)CCSCC3)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H24N2OS.C4H4O4/c1-12(17)11-18-7-4-13-2-3-14(10-15(13)18)16(19)5-8-20-9-6-16;5-3(6)1-2-4(7)8/h2-3,10,12,19H,4-9,11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1
InChIKeyZWTGFQJBWOZRDS-YDALLXLXSA-N
XLogP1.82
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid?
The IUPAC name of 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid (CID 70160472) is 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid.
What is the SMILES notation for 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid?
The canonical SMILES for 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid is C[C@H](N)CN1CCc2ccc(C3(O)CCSCC3)cc21.O=C(O)C=CC(=O)O.
What is the InChIKey of 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid?
The InChIKey is ZWTGFQJBWOZRDS-YDALLXLXSA-N. The full InChI is InChI=1S/C16H24N2OS.C4H4O4/c1-12(17)11-18-7-4-13-2-3-14(10-15(13)18)16(19)5-8-20-9-6-16;5-3(6)1-2-4(7)8/h2-3,10,12,19H,4-9,11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1.
What are the key properties of 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid?
4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid has a molecular weight of 408.52 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid is sourced from PubChem (CID 70160472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).