1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione

C13H16N2O3 — CID 84633041

IUPAC1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione
SMILESCOc1cc(C)c2c(c1)C(=O)C(=O)N2CCCN
InChIInChI=1S/C13H16N2O3/c1-8-6-9(18-2)7-10-11(8)15(5-3-4-14)13(17)12(10)16/h6-7H,3-5,14H2,1-2H3
InChIKeyJZINSLWZZVICPG-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.88
Rot. Bonds4

About 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione

1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione (PubChem CID 84633041) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione
PubChem CID84633041
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione
SMILESCOc1cc(C)c2c(c1)C(=O)C(=O)N2CCCN
InChIInChI=1S/C13H16N2O3/c1-8-6-9(18-2)7-10-11(8)15(5-3-4-14)13(17)12(10)16/h6-7H,3-5,14H2,1-2H3
InChIKeyJZINSLWZZVICPG-UHFFFAOYSA-N
XLogP0.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61357129
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797
5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione
CID 103180458
4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide
CID 63582418
5-fluoro-1-(3-methoxy-3-methylbutyl)-7-methylindole-2,3-dione
CID 106893795
7-methyl-1-[3-(4-methylphenoxy)propyl]indole-2,3-dione
CID 3157311
1-[3-(2-methoxyethoxy)propyl]-7-methylindole-2,3-dione
CID 103410222
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal
CID 63040019
1-(2-bromoethyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893506
5-fluoro-1-(2-hydroxyethyl)-7-methylindole-2,3-dione
CID 106893656

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione?
The IUPAC name of 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione (CID 84633041) is 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione.
What is the SMILES notation for 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione?
The canonical SMILES for 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione is COc1cc(C)c2c(c1)C(=O)C(=O)N2CCCN.
What is the InChIKey of 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione?
The InChIKey is JZINSLWZZVICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-6-9(18-2)7-10-11(8)15(5-3-4-14)13(17)12(10)16/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione?
1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione has a molecular weight of 248.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-5-methoxy-7-methylindole-2,3-dione is sourced from PubChem (CID 84633041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).