4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C25H31NO4 — CID 9177481

IUPAC4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1
InChIInChI=1S/C25H31NO4/c1-4-5-6-14-28-21-12-10-20(11-13-21)17-26-23-19(3)9-8-18(2)22(23)25(24(26)27)29-15-7-16-30-25/h8-13H,4-7,14-17H2,1-3H3
InChIKeyNGWJFJAKQMLMOG-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.01
Rot. Bonds7

About 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177481) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177481
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1
InChIInChI=1S/C25H31NO4/c1-4-5-6-14-28-21-12-10-20(11-13-21)17-26-23-19(3)9-8-18(2)22(23)25(24(26)27)29-15-7-16-30-25/h8-13H,4-7,14-17H2,1-3H3
InChIKeyNGWJFJAKQMLMOG-UHFFFAOYSA-N
XLogP5.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.01
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-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177486
1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884261
4',7'-dimethyl-1'-(2-phenoxyethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177487
4',7'-dimethyl-1'-[2-(4-methylphenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177969
1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177837
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177543
4',7'-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9150164
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888600
1'-[[4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884260
N-[(3S)-1-[(4-hexoxyphenyl)methyl]-4,7-dimethyl-2-oxo-3H-indol-3-yl]acetamide
CID 9178621
4',7'-dimethyl-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177951

Frequently Asked Questions

What is the IUPAC name of 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177481) is 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1.
What is the InChIKey of 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is NGWJFJAKQMLMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-5-6-14-28-21-12-10-20(11-13-21)17-26-23-19(3)9-8-18(2)22(23)25(24(26)27)29-15-7-16-30-25/h8-13H,4-7,14-17H2,1-3H3.
What are the key properties of 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 409.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).