2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol

C11H13NO3 — CID 96620005

IUPAC2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol
SMILESOc1c2c(cc3c1OCCCO3)NCC2
InChIInChI=1S/C11H13NO3/c13-10-7-2-3-12-8(7)6-9-11(10)15-5-1-4-14-9/h6,12-13H,1-5H2
InChIKeyUPZNINASYIZGTM-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.52
Rot. Bonds

About 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol

2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol (PubChem CID 96620005) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol.

Molecular Properties

Compound Name2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol
PubChem CID96620005
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol
SMILESOc1c2c(cc3c1OCCCO3)NCC2
InChIInChI=1S/C11H13NO3/c13-10-7-2-3-12-8(7)6-9-11(10)15-5-1-4-14-9/h6,12-13H,1-5H2
InChIKeyUPZNINASYIZGTM-UHFFFAOYSA-N
XLogP1.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol with MolForge

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Related Compounds

11-fluoro-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]quinoline
CID 96605871
5-iodo-2,3-dihydro-1H-indol-4-ol
CID 71026845
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
6-iodo-2,3-dihydro-1H-indol-4-ol
CID 119083614
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
8-chloro-6-piperidin-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117456067
6-ethyl-2,3-dihydro-1,4-benzodioxine-5,7-diol
CID 90370994
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
CID 84618320
6-methyl-3,4-dihydro-2H-chromene-5,8-diol
CID 168996294
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol?
The IUPAC name of 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol (CID 96620005) is 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol.
What is the SMILES notation for 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol?
The canonical SMILES for 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol is Oc1c2c(cc3c1OCCCO3)NCC2.
What is the InChIKey of 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol?
The InChIKey is UPZNINASYIZGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-7-2-3-12-8(7)6-9-11(10)15-5-1-4-14-9/h6,12-13H,1-5H2.
What are the key properties of 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol?
2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol has a molecular weight of 207.23 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8,9-hexahydro-[1,4]dioxepino[2,3-f]indol-10-ol is sourced from PubChem (CID 96620005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).