3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid

C19H26N2O2 — CID 83984251

IUPAC3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid
SMILESCCCn1c(C)c(CC(C)C(=O)O)c2cc3c(cc21)CN(C)C3
InChIInChI=1S/C19H26N2O2/c1-5-6-21-13(3)16(7-12(2)19(22)23)17-8-14-10-20(4)11-15(14)9-18(17)21/h8-9,12H,5-7,10-11H2,1-4H3,(H,22,23)
InChIKeyXJDUHDZICNVVEJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.57
Rot. Bonds5

About 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid

3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid (PubChem CID 83984251) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid
PubChem CID83984251
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid
SMILESCCCn1c(C)c(CC(C)C(=O)O)c2cc3c(cc21)CN(C)C3
InChIInChI=1S/C19H26N2O2/c1-5-6-21-13(3)16(7-12(2)19(22)23)17-8-14-10-20(4)11-15(14)9-18(17)21/h8-9,12H,5-7,10-11H2,1-4H3,(H,22,23)
InChIKeyXJDUHDZICNVVEJ-UHFFFAOYSA-N
XLogP3.57
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid (CID 83984251) is 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid is CCCn1c(C)c(CC(C)C(=O)O)c2cc3c(cc21)CN(C)C3.
What is the InChIKey of 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid?
The InChIKey is XJDUHDZICNVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-5-6-21-13(3)16(7-12(2)19(22)23)17-8-14-10-20(4)11-15(14)9-18(17)21/h8-9,12H,5-7,10-11H2,1-4H3,(H,22,23).
What are the key properties of 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid?
3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid has a molecular weight of 314.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-1-propyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83984251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).