3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid

C22H24N2O4 — CID 18403268

IUPAC3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
SMILESCN1CCC(Cc2c(-c3ccccc3)[nH]c3ccccc23)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2.C2H2O4/c1-22-12-11-15(14-22)13-18-17-9-5-6-10-19(17)21-20(18)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15,21H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeySDXXVHRMWAMKEV-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.48
Rot. Bonds3

About 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid

3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid (PubChem CID 18403268) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
PubChem CID18403268
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
SMILESCN1CCC(Cc2c(-c3ccccc3)[nH]c3ccccc23)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2.C2H2O4/c1-22-12-11-15(14-22)13-18-17-9-5-6-10-19(17)21-20(18)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15,21H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeySDXXVHRMWAMKEV-UHFFFAOYSA-N
XLogP3.48
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
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 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid (CID 18403268) is 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid is CN1CCC(Cc2c(-c3ccccc3)[nH]c3ccccc23)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
The InChIKey is SDXXVHRMWAMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.C2H2O4/c1-22-12-11-15(14-22)13-18-17-9-5-6-10-19(17)21-20(18)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15,21H,11-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid?
3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid has a molecular weight of 380.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid is sourced from PubChem (CID 18403268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).