1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one

C24H29NO4 — CID 9177837

IUPAC1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3cc(C)ccc32)cc1
InChIInChI=1S/C24H29NO4/c1-3-4-5-6-13-27-20-10-8-19(9-11-20)17-25-22-12-7-18(2)16-21(22)24(23(25)26)28-14-15-29-24/h7-12,16H,3-6,13-15,17H2,1-2H3
InChIKeyXIVBGHKEQHHAHG-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.70
Rot. Bonds8

About 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9177837) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9177837
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3cc(C)ccc32)cc1
InChIInChI=1S/C24H29NO4/c1-3-4-5-6-13-27-20-10-8-19(9-11-20)17-25-22-12-7-18(2)16-21(22)24(23(25)26)28-14-15-29-24/h7-12,16H,3-6,13-15,17H2,1-2H3
InChIKeyXIVBGHKEQHHAHG-UHFFFAOYSA-N
XLogP4.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884261
1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177863
1'-hexyl-5'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889419
5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178126
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178106
5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884339
4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177481
1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177780
5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889796
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4275201
5'-methyl-1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 690354

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9177837) is 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3cc(C)ccc32)cc1.
What is the InChIKey of 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is XIVBGHKEQHHAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-4-5-6-13-27-20-10-8-19(9-11-20)17-25-22-12-7-18(2)16-21(22)24(23(25)26)28-14-15-29-24/h7-12,16H,3-6,13-15,17H2,1-2H3.
What are the key properties of 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 395.50 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).