4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol

C25H30N2O4 — CID 143749618

IUPAC4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol
SMILESNOc1cc(C#CCCO)cc2c1OCCCC2.OCCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO3.C11H13NO/c15-18-13-10-11(5-1-3-7-16)9-12-6-2-4-8-17-14(12)13;13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h9-10,16H,2-4,6-8,15H2;1-2,5-6,8,12-13H,3-4,7H2
InChIKeyZHGSLKKZDKRHRA-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.48
Rot. Bonds5

About 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol

4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol (PubChem CID 143749618) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol
PubChem CID143749618
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol
SMILESNOc1cc(C#CCCO)cc2c1OCCCC2.OCCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO3.C11H13NO/c15-18-13-10-11(5-1-3-7-16)9-12-6-2-4-8-17-14(12)13;13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h9-10,16H,2-4,6-8,15H2;1-2,5-6,8,12-13H,3-4,7H2
InChIKeyZHGSLKKZDKRHRA-UHFFFAOYSA-N
XLogP3.48
TPSA100.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol 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-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol
CID 143749641
7-(5-cyclohexylpent-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 25206919
5-(3-acetylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide;3-(1H-indol-3-yl)propan-1-ol
CID 143691132
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 157397861
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
2-aminoethanol;4-(1H-indol-3-yl)butanoic acid
CID 174964021
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 71069117
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987
4-[1-hydroxy-3-(1H-indol-3-yl)propoxy]butan-1-ol
CID 155203686
O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
CID 66552374
8-(1H-indol-3-yl)octan-1-amine
CID 57188115

Frequently Asked Questions

What is the IUPAC name of 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol (CID 143749618) is 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol is NOc1cc(C#CCCO)cc2c1OCCCC2.OCCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is ZHGSLKKZDKRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C11H13NO/c15-18-13-10-11(5-1-3-7-16)9-12-6-2-4-8-17-14(12)13;13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h9-10,16H,2-4,6-8,15H2;1-2,5-6,8,12-13H,3-4,7H2.
What are the key properties of 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol?
4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 422.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 143749618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).