5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C19H18ClNO4 — CID 3161648

IUPAC5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C19H18ClNO4/c1-23-15-6-3-13(4-7-15)12-21-17-8-5-14(20)11-16(17)19(18(21)22)24-9-2-10-25-19/h3-8,11H,2,9-10,12H2,1H3
InChIKeyJZIFUKYSIQSNIT-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.49
Rot. Bonds3

About 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 3161648) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID3161648
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C19H18ClNO4/c1-23-15-6-3-13(4-7-15)12-21-17-8-5-14(20)11-16(17)19(18(21)22)24-9-2-10-25-19/h3-8,11H,2,9-10,12H2,1H3
InChIKeyJZIFUKYSIQSNIT-UHFFFAOYSA-N
XLogP3.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 3161648) is 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is JZIFUKYSIQSNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-23-15-6-3-13(4-7-15)12-21-17-8-5-14(20)11-16(17)19(18(21)22)24-9-2-10-25-19/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 359.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 3161648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).