4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol

C22H20N2O5 — CID 10111103

IUPAC4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol
SMILESOCCCC(c1c[nH]c2cc3c(cc12)OCO3)c1c[nH]c2cc3c(cc12)OCO3
InChIInChI=1S/C22H20N2O5/c25-3-1-2-12(15-8-23-17-6-21-19(4-13(15)17)26-10-28-21)16-9-24-18-7-22-20(5-14(16)18)27-11-29-22/h4-9,12,23-25H,1-3,10-11H2
InChIKeyLCGCQDZRGRTDKV-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.01
Rot. Bonds5

About 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol

4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol (PubChem CID 10111103) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol.

Molecular Properties

Compound Name4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol
PubChem CID10111103
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol
SMILESOCCCC(c1c[nH]c2cc3c(cc12)OCO3)c1c[nH]c2cc3c(cc12)OCO3
InChIInChI=1S/C22H20N2O5/c25-3-1-2-12(15-8-23-17-6-21-19(4-13(15)17)26-10-28-21)16-9-24-18-7-22-20(5-14(16)18)27-11-29-22/h4-9,12,23-25H,1-3,10-11H2
InChIKeyLCGCQDZRGRTDKV-UHFFFAOYSA-N
XLogP4.01
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-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

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol?
The IUPAC name of 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol (CID 10111103) is 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol.
What is the SMILES notation for 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol?
The canonical SMILES for 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol is OCCCC(c1c[nH]c2cc3c(cc12)OCO3)c1c[nH]c2cc3c(cc12)OCO3.
What is the InChIKey of 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol?
The InChIKey is LCGCQDZRGRTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-3-1-2-12(15-8-23-17-6-21-19(4-13(15)17)26-10-28-21)16-9-24-18-7-22-20(5-14(16)18)27-11-29-22/h4-9,12,23-25H,1-3,10-11H2.
What are the key properties of 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol?
4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol has a molecular weight of 392.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(5H-[1,3]dioxolo[4,5-f]indol-7-yl)butan-1-ol is sourced from PubChem (CID 10111103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).