1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one

C25H31NO5 — CID 9177486

IUPAC1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1OC
InChIInChI=1S/C25H31NO5/c1-5-6-12-29-20-11-10-19(15-21(20)28-4)16-26-23-18(3)9-8-17(2)22(23)25(24(26)27)30-13-7-14-31-25/h8-11,15H,5-7,12-14,16H2,1-4H3
InChIKeyIBUFVRHLQLMZCX-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.63
Rot. Bonds7

About 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177486) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177486
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1OC
InChIInChI=1S/C25H31NO5/c1-5-6-12-29-20-11-10-19(15-21(20)28-4)16-26-23-18(3)9-8-17(2)22(23)25(24(26)27)30-13-7-14-31-25/h8-11,15H,5-7,12-14,16H2,1-4H3
InChIKeyIBUFVRHLQLMZCX-UHFFFAOYSA-N
XLogP4.63
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177543
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'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884339
5'-butyl-1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177740
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178106
4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889732
1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884320
1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888667
4',7'-dimethyl-1'-(2-phenoxyethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177487
1'-[(4-ethoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884322
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177486) is 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1OC.
What is the InChIKey of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is IBUFVRHLQLMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-5-6-12-29-20-11-10-19(15-21(20)28-4)16-26-23-18(3)9-8-17(2)22(23)25(24(26)27)30-13-7-14-31-25/h8-11,15H,5-7,12-14,16H2,1-4H3.
What are the key properties of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 425.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).