5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C22H20ClNO4 — CID 46871346

IUPAC5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1cccc(Cl)c1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIInChI=1S/C22H20ClNO4/c23-17-4-1-3-15(11-17)20(25)16-7-8-19-18(12-16)22(27-9-2-10-28-22)21(26)24(19)13-14-5-6-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2
InChIKeyYFZOBLSKHAHEAS-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.92
Rot. Bonds4

About 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46871346) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46871346
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1cccc(Cl)c1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIInChI=1S/C22H20ClNO4/c23-17-4-1-3-15(11-17)20(25)16-7-8-19-18(12-16)22(27-9-2-10-28-22)21(26)24(19)13-14-5-6-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2
InChIKeyYFZOBLSKHAHEAS-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(cyclopropylmethyl)-5'-(2,3-dichlorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871591
1'-(cyclopropylmethyl)-5'-(4-fluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871263
1'-(cyclopropylmethyl)-5'-(2,6-dimethoxybenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870372
1'-(cyclopropylmethyl)-5'-[3-(trifluoromethoxy)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871427
1'-(cyclopropylmethyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871508
1'-(cyclopropylmethyl)-5'-(2-methoxy-5-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871595
1'-(cyclopropylmethyl)-5'-(5-fluoro-2-methoxybenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870278
1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532350
1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 91565461
1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532221
1'-(cyclopropylmethyl)-5'-(N-methylanilino)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532565
1'-(cyclopropylmethyl)-5'-pyridin-4-yloxyspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 90721733

Frequently Asked Questions

What is the IUPAC name of 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46871346) is 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1cccc(Cl)c1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1.
What is the InChIKey of 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is YFZOBLSKHAHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c23-17-4-1-3-15(11-17)20(25)16-7-8-19-18(12-16)22(27-9-2-10-28-22)21(26)24(19)13-14-5-6-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2.
What are the key properties of 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 397.86 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46871346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).