1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole

C22H26N2 — CID 92981292

IUPAC1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole
SMILESCc1cc2ccccc2n1C[C@@H]1CC[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C22H26N2/c1-17-12-13-21(23(17)15-19-8-4-3-5-9-19)16-24-18(2)14-20-10-6-7-11-22(20)24/h3-11,14,17,21H,12-13,15-16H2,1-2H3/t17-,21-/m0/s1
InChIKeyJPUISJVBIQPKHP-UWJYYQICSA-N
MW318.46 g/mol
LogP5.00
Rot. Bonds4

About 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole

1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole (PubChem CID 92981292) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole.

Molecular Properties

Compound Name1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole
PubChem CID92981292
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole
SMILESCc1cc2ccccc2n1C[C@@H]1CC[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C22H26N2/c1-17-12-13-21(23(17)15-19-8-4-3-5-9-19)16-24-18(2)14-20-10-6-7-11-22(20)24/h3-11,14,17,21H,12-13,15-16H2,1-2H3/t17-,21-/m0/s1
InChIKeyJPUISJVBIQPKHP-UWJYYQICSA-N
XLogP5.00
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole?
The IUPAC name of 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole (CID 92981292) is 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole.
What is the SMILES notation for 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole?
The canonical SMILES for 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole is Cc1cc2ccccc2n1C[C@@H]1CC[C@H](C)N1Cc1ccccc1.
What is the InChIKey of 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole?
The InChIKey is JPUISJVBIQPKHP-UWJYYQICSA-N. The full InChI is InChI=1S/C22H26N2/c1-17-12-13-21(23(17)15-19-8-4-3-5-9-19)16-24-18(2)14-20-10-6-7-11-22(20)24/h3-11,14,17,21H,12-13,15-16H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole?
1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole has a molecular weight of 318.46 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,5S)-1-benzyl-5-methylpyrrolidin-2-yl]methyl]-2-methylindole is sourced from PubChem (CID 92981292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).