N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol

C28H41N3O3 — CID 144724446

About N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol

N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol (PubChem CID 144724446) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol.

Molecular Properties

• Compound Name: N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol
• PubChem CID: 144724446
• Molecular Formula: C28H41N3O3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.31
• IUPAC Name: N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol
• SMILES: CNC(C)(C)C.CO.Cc1cc(C=O)cc(-c2ccc3[nH]c(CN4CCCC4CO)cc3c2)c1
• InChI: InChI=1S/C22H24N2O2.C5H13N.CH4O/c1-15-7-16(13-25)9-18(8-15)17-4-5-22-19(10-17)11-20(23-22)12-24-6-2-3-21(24)14-26;1-5(2,3)6-4;1-2/h4-5,7-11,13,21,23,26H,2-3,6,12,14H2,1H3;6H,1-4H3;2H,1H3
• InChIKey: PHEUBDCTYNJKIH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol?

The IUPAC name of N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol (CID 144724446) is N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol.

What is the SMILES notation for N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol?

The canonical SMILES for N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol is CNC(C)(C)C.CO.Cc1cc(C=O)cc(-c2ccc3[nH]c(CN4CCCC4CO)cc3c2)c1.

What is the InChIKey of N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol?

The InChIKey is PHEUBDCTYNJKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.C5H13N.CH4O/c1-15-7-16(13-25)9-18(8-15)17-4-5-22-19(10-17)11-20(23-22)12-24-6-2-3-21(24)14-26;1-5(2,3)6-4;1-2/h4-5,7-11,13,21,23,26H,2-3,6,12,14H2,1H3;6H,1-4H3;2H,1H3.

What are the key properties of N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol?

N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol has a molecular weight of 467.65 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol is sourced from PubChem (CID 144724446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).