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

C26H32N6 — CID 11796807

IUPAC(1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1
InChIInChI=1S/C26H32N6/c1-20(23-5-3-2-4-6-23)28-14-22-9-11-31(16-22)12-10-24-15-29-26-8-7-21(13-25(24)26)17-32-19-27-18-30-32/h2-8,13,15,18-20,22,28-29H,9-12,14,16-17H2,1H3/t20-,22-/m0/s1
InChIKeyYFFOJTGAWSVILK-UNMCSNQZSA-N
MW428.58 g/mol
LogP4.02
Rot. Bonds9

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

(1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 11796807) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
PubChem CID11796807
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name(1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1
InChIInChI=1S/C26H32N6/c1-20(23-5-3-2-4-6-23)28-14-22-9-11-31(16-22)12-10-24-15-29-26-8-7-21(13-25(24)26)17-32-19-27-18-30-32/h2-8,13,15,18-20,22,28-29H,9-12,14,16-17H2,1H3/t20-,22-/m0/s1
InChIKeyYFFOJTGAWSVILK-UNMCSNQZSA-N
XLogP4.02
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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L-775,606
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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
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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
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3-(3-Piperazin-1-yl-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
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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
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CID 9910451

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine (CID 11796807) is (1S)-1-phenyl-N-[[(3S)-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)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine is C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1.
What is the InChIKey of (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is YFFOJTGAWSVILK-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H32N6/c1-20(23-5-3-2-4-6-23)28-14-22-9-11-31(16-22)12-10-24-15-29-26-8-7-21(13-25(24)26)17-32-19-27-18-30-32/h2-8,13,15,18-20,22,28-29H,9-12,14,16-17H2,1H3/t20-,22-/m0/s1.
What are the key properties of (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
(1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 428.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 11796807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).