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

C25H30N6 — CID 10501945

IUPAC(1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIInChI=1S/C25H30N6/c1-19(21-5-3-2-4-6-21)26-14-20-9-11-30(16-20)12-10-22-15-27-25-8-7-23(13-24(22)25)31-17-28-29-18-31/h2-8,13,15,17-20,26-27H,9-12,14,16H2,1H3/t19-,20+/m1/s1
InChIKeyUNPAATNKWLYEKL-UXHICEINSA-N
MW414.56 g/mol
LogP3.96
Rot. Bonds8

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

(1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 10501945) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
PubChem CID10501945
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name(1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIInChI=1S/C25H30N6/c1-19(21-5-3-2-4-6-21)26-14-20-9-11-30(16-20)12-10-22-15-27-25-8-7-23(13-24(22)25)31-17-28-29-18-31/h2-8,13,15,17-20,26-27H,9-12,14,16H2,1H3/t19-,20+/m1/s1
InChIKeyUNPAATNKWLYEKL-UXHICEINSA-N
XLogP3.96
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine (CID 10501945) is (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine is C[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1.
What is the InChIKey of (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is UNPAATNKWLYEKL-UXHICEINSA-N. The full InChI is InChI=1S/C25H30N6/c1-19(21-5-3-2-4-6-21)26-14-20-9-11-30(16-20)12-10-22-15-27-25-8-7-23(13-24(22)25)31-17-28-29-18-31/h2-8,13,15,17-20,26-27H,9-12,14,16H2,1H3/t19-,20+/m1/s1.
What are the key properties of (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine?
(1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 414.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 10501945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).