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

C26H32N6 — CID 10502669

IUPAC2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIInChI=1S/C26H32N6/c1-26(2,22-6-4-3-5-7-22)28-15-20-10-12-31(17-20)13-11-21-16-27-25-9-8-23(14-24(21)25)32-18-29-30-19-32/h3-9,14,16,18-20,27-28H,10-13,15,17H2,1-2H3/t20-/m0/s1
InChIKeyRKAKHLWCVBGMID-FQEVSTJZSA-N
MW428.58 g/mol
LogP4.14
Rot. Bonds8

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

2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 10502669) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID10502669
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIInChI=1S/C26H32N6/c1-26(2,22-6-4-3-5-7-22)28-15-20-10-12-31(17-20)13-11-21-16-27-25-9-8-23(14-24(21)25)32-18-29-30-19-32/h3-9,14,16,18-20,27-28H,10-13,15,17H2,1-2H3/t20-/m0/s1
InChIKeyRKAKHLWCVBGMID-FQEVSTJZSA-N
XLogP4.14
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine (CID 10502669) is 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine is CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is RKAKHLWCVBGMID-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N6/c1-26(2,22-6-4-3-5-7-22)28-15-20-10-12-31(17-20)13-11-21-16-27-25-9-8-23(14-24(21)25)32-18-29-30-19-32/h3-9,14,16,18-20,27-28H,10-13,15,17H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine?
2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 428.58 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 10502669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).