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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Related Compounds

5-chloro-6-[2-(oxolan-2-yl)ethoxy]-2-propan-2-yl-1H-indole
CID 171518200
N-[[5-chloro-6-[[(2S)-1,4-dioxan-2-yl]methoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519743
5-chloro-6-(2-cyclopropylethoxy)-2-propan-2-yl-1H-indole
CID 171731942
5-chloro-6-(2-ethoxyethoxy)-2-propan-2-yl-1H-indole
CID 171731898
5-[(5-chloro-2-propan-2-yl-1H-indol-6-yl)oxymethyl]-2-methyl-1,3-thiazole
CID 171519213
6-chloro-7-(cyclobutylmethoxy)-3-propan-2-yl-1H-quinolin-2-one
CID 154591424
(2S)-2-(propan-2-yloxymethyl)-1,4-dioxane
CID 167458864
2-chloro-4-(1,4-dioxan-2-ylmethoxy)-6-methoxypyridine
CID 164856462
4-[(5-chloro-2-propan-2-yl-1H-indol-6-yl)oxymethyl]-1,3-thiazole;5-[(5-chloro-2-propan-2-yl-1H-indol-6-yl)oxymethyl]-1,3-thiazole
CID 171519301
2-[(2,4,5-trichlorophenoxy)methyl]oxolane
CID 112779327
2-[(5-chloro-2-propan-2-yl-1H-indol-6-yl)oxymethyl]imidazo[1,2-a]pyridine
CID 171731846
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855

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).