5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione

C21H23NO3 — CID 2145512

IUPAC5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-14(2)10-11-25-17-7-5-16(6-8-17)13-22-19-9-4-15(3)12-18(19)20(23)21(22)24/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDPDNIUCKXHBCLF-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.15
Rot. Bonds6

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

5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione (PubChem CID 2145512) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione
PubChem CID2145512
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-14(2)10-11-25-17-7-5-16(6-8-17)13-22-19-9-4-15(3)12-18(19)20(23)21(22)24/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDPDNIUCKXHBCLF-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione?
The IUPAC name of 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione (CID 2145512) is 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione?
The canonical SMILES for 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCC(C)C)cc1.
What is the InChIKey of 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione?
The InChIKey is DPDNIUCKXHBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)10-11-25-17-7-5-16(6-8-17)13-22-19-9-4-15(3)12-18(19)20(23)21(22)24/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione?
5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione has a molecular weight of 337.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]indole-2,3-dione is sourced from PubChem (CID 2145512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).