5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole

C16H20ClNO3 — CID 171731919

IUPAC5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2cc(Cl)c(OCC3COCCO3)cc2[nH]1
InChIInChI=1S/C16H20ClNO3/c1-10(2)14-6-11-5-13(17)16(7-15(11)18-14)21-9-12-8-19-3-4-20-12/h5-7,10,12,18H,3-4,8-9H2,1-2H3
InChIKeyAAIVQZRTNNCJJK-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.74
Rot. Bonds4

About 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole

5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole (PubChem CID 171731919) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole.

Molecular Properties

Compound Name5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole
PubChem CID171731919
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2cc(Cl)c(OCC3COCCO3)cc2[nH]1
InChIInChI=1S/C16H20ClNO3/c1-10(2)14-6-11-5-13(17)16(7-15(11)18-14)21-9-12-8-19-3-4-20-12/h5-7,10,12,18H,3-4,8-9H2,1-2H3
InChIKeyAAIVQZRTNNCJJK-UHFFFAOYSA-N
XLogP3.74
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole?
The IUPAC name of 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole (CID 171731919) is 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole.
What is the SMILES notation for 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole?
The canonical SMILES for 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole is CC(C)c1cc2cc(Cl)c(OCC3COCCO3)cc2[nH]1.
What is the InChIKey of 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole?
The InChIKey is AAIVQZRTNNCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10(2)14-6-11-5-13(17)16(7-15(11)18-14)21-9-12-8-19-3-4-20-12/h5-7,10,12,18H,3-4,8-9H2,1-2H3.
What are the key properties of 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole?
5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole has a molecular weight of 309.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1,4-dioxan-2-ylmethoxy)-2-propan-2-yl-1H-indole is sourced from PubChem (CID 171731919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).