(1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine

C27H34N6 — CID 10670879

IUPAC(1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESC[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIInChI=1S/C27H34N6/c1-21(24-6-4-3-5-7-24)31(2)16-23-10-12-32(17-23)13-11-25-15-29-27-9-8-22(14-26(25)27)18-33-20-28-19-30-33/h3-9,14-15,19-21,23,29H,10-13,16-18H2,1-2H3/t21-,23-/m0/s1
InChIKeyQYMZFCVJJRAAID-GMAHTHKFSA-N
MW442.61 g/mol
LogP4.37
Rot. Bonds9

About (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine

(1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 10670879) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
PubChem CID10670879
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name(1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESC[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIInChI=1S/C27H34N6/c1-21(24-6-4-3-5-7-24)31(2)16-23-10-12-32(17-23)13-11-25-15-29-27-9-8-22(14-26(25)27)18-33-20-28-19-30-33/h3-9,14-15,19-21,23,29H,10-13,16-18H2,1-2H3/t21-,23-/m0/s1
InChIKeyQYMZFCVJJRAAID-GMAHTHKFSA-N
XLogP4.37
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rizatriptan
CID 5078
L-775,606
CID 6426760
N-((9-Ethyl-9H-carbazol-3-YL)methylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 5347569
L-741604
CID 9881526
(3S)-3-(N-benzyl)aminomethyl-1-[2-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)ethyl]pyrrolidine
CID 10386282
3-[3-(4-Benzyl-4-fluoro-piperidin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 9844873
3-[3-(4-Benzyl-piperidin-1-yl)-2-fluoro-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 10341917
3-[3-(4-Benzyl-piperidin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 18975369
3-(3-Piperazin-1-yl-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
CID 10614907
3-(2-Pyrrolidin-1-yl-ethyl)-5-[1,2,4]triazol-4-yl-1H-indole
CID 10468938
1-Tert-Butyl-3-[(1h-Indol-3-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316173
3-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-[1,2,4]triazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-propionitrile
CID 9910451

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine (CID 10670879) is (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine is C[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1.
What is the InChIKey of (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is QYMZFCVJJRAAID-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H34N6/c1-21(24-6-4-3-5-7-24)31(2)16-23-10-12-32(17-23)13-11-25-15-29-27-9-8-22(14-26(25)27)18-33-20-28-19-30-33/h3-9,14-15,19-21,23,29H,10-13,16-18H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
(1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 442.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-phenyl-N-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 10670879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).