N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine

C25H30N6 — CID 10501944

IUPACN-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
SMILESCN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIInChI=1S/C25H30N6/c1-29(15-20-5-3-2-4-6-20)16-21-9-11-30(17-21)12-10-22-14-26-25-8-7-23(13-24(22)25)31-18-27-28-19-31/h2-8,13-14,18-19,21,26H,9-12,15-17H2,1H3/t21-/m0/s1
InChIKeyKMLVACYJGWFFAW-NRFANRHFSA-N
MW414.56 g/mol
LogP3.74
Rot. Bonds8

About N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine

N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 10501944) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
PubChem CID10501944
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC NameN-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
SMILESCN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIInChI=1S/C25H30N6/c1-29(15-20-5-3-2-4-6-20)16-21-9-11-30(17-21)12-10-22-14-26-25-8-7-23(13-24(22)25)31-18-27-28-19-31/h2-8,13-14,18-19,21,26H,9-12,15-17H2,1H3/t21-/m0/s1
InChIKeyKMLVACYJGWFFAW-NRFANRHFSA-N
XLogP3.74
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine (CID 10501944) is N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine is CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1.
What is the InChIKey of N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is KMLVACYJGWFFAW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N6/c1-29(15-20-5-3-2-4-6-20)16-21-9-11-30(17-21)12-10-22-14-26-25-8-7-23(13-24(22)25)31-18-27-28-19-31/h2-8,13-14,18-19,21,26H,9-12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 414.56 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 10501944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).