1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione

C23H27NO4 — CID 22696472

IUPAC1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione
SMILESCOc1cc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)ccc1OCCC(C)C
InChIInChI=1S/C23H27NO4/c1-14(2)8-9-28-19-7-6-17(12-20(19)27-5)13-24-21-16(4)10-15(3)11-18(21)22(25)23(24)26/h6-7,10-12,14H,8-9,13H2,1-5H3
InChIKeyOYGQWZQOMCPWFI-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.47
Rot. Bonds7

About 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione

1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione (PubChem CID 22696472) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione
PubChem CID22696472
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione
SMILESCOc1cc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)ccc1OCCC(C)C
InChIInChI=1S/C23H27NO4/c1-14(2)8-9-28-19-7-6-17(12-20(19)27-5)13-24-21-16(4)10-15(3)11-18(21)22(25)23(24)26/h6-7,10-12,14H,8-9,13H2,1-5H3
InChIKeyOYGQWZQOMCPWFI-UHFFFAOYSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione with MolForge

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Related Compounds

5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione
CID 7574114
N-[(3R)-1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4,7-dimethyl-2-oxo-3H-indol-3-yl]acetamide
CID 9178632
1-[(6-chloro-3-pyridinyl)methyl]-5,7-dimethylindole-2,3-dione
CID 61355070
[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
CID 123919756
4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889732
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177543
7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 101355939
5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione
CID 18823275
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890941
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione?
The IUPAC name of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione (CID 22696472) is 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione is COc1cc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)ccc1OCCC(C)C.
What is the InChIKey of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione?
The InChIKey is OYGQWZQOMCPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14(2)8-9-28-19-7-6-17(12-20(19)27-5)13-24-21-16(4)10-15(3)11-18(21)22(25)23(24)26/h6-7,10-12,14H,8-9,13H2,1-5H3.
What are the key properties of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione?
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione has a molecular weight of 381.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione is sourced from PubChem (CID 22696472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).