N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine

C26H31N5 — CID 15521385

IUPACN-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCN(Cc1ccccc1)C[C@H]1C[C@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)N(C)C1
InChIInChI=1S/C26H31N5/c1-29(16-20-6-4-3-5-7-20)17-21-12-24(30(2)18-21)13-22-15-28-26-9-8-23(14-25(22)26)31-11-10-27-19-31/h3-11,14-15,19,21,24,28H,12-13,16-18H2,1-2H3/t21-,24-/m1/s1
InChIKeyZXOAWPAKYYSNFI-ZJSXRUAMSA-N
MW413.57 g/mol
LogP4.35
Rot. Bonds7

About N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine

N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 15521385) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID15521385
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC NameN-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCN(Cc1ccccc1)C[C@H]1C[C@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)N(C)C1
InChIInChI=1S/C26H31N5/c1-29(16-20-6-4-3-5-7-20)17-21-12-24(30(2)18-21)13-22-15-28-26-9-8-23(14-25(22)26)31-11-10-27-19-31/h3-11,14-15,19,21,24,28H,12-13,16-18H2,1-2H3/t21-,24-/m1/s1
InChIKeyZXOAWPAKYYSNFI-ZJSXRUAMSA-N
XLogP4.35
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine (CID 15521385) is N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine is CN(Cc1ccccc1)C[C@H]1C[C@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)N(C)C1.
What is the InChIKey of N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is ZXOAWPAKYYSNFI-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H31N5/c1-29(16-20-6-4-3-5-7-20)17-21-12-24(30(2)18-21)13-22-15-28-26-9-8-23(14-25(22)26)31-11-10-27-19-31/h3-11,14-15,19,21,24,28H,12-13,16-18H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine?
N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 413.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3R,5R)-5-[(5-imidazol-1-yl-1H-indol-3-yl)methyl]-1-methylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 15521385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).