3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C23H25N5O — CID 10596387

IUPAC3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(CO[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C23H25N5O/c1-2-4-18(5-3-1)15-29-21-9-11-27(14-21)10-8-19-13-24-23-7-6-20(12-22(19)23)28-16-25-26-17-28/h1-7,12-13,16-17,21,24H,8-11,14-15H2/t21-/m0/s1
InChIKeyZIFAINJUDMIJOM-NRFANRHFSA-N
MW387.49 g/mol
LogP3.58
Rot. Bonds7

About 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10596387) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10596387
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(CO[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C23H25N5O/c1-2-4-18(5-3-1)15-29-21-9-11-27(14-21)10-8-19-13-24-23-7-6-20(12-22(19)23)28-16-25-26-17-28/h1-7,12-13,16-17,21,24H,8-11,14-15H2/t21-/m0/s1
InChIKeyZIFAINJUDMIJOM-NRFANRHFSA-N
XLogP3.58
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10596387) is 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(CO[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1.
What is the InChIKey of 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is ZIFAINJUDMIJOM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O/c1-2-4-18(5-3-1)15-29-21-9-11-27(14-21)10-8-19-13-24-23-7-6-20(12-22(19)23)28-16-25-26-17-28/h1-7,12-13,16-17,21,24H,8-11,14-15H2/t21-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 387.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-phenylmethoxypyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10596387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).