3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole

C23H25N5O — CID 164631136

IUPAC3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole
SMILESc1ccc(COCc2cn([C@H]3CCN(Cc4c[nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C23H25N5O/c1-2-6-18(7-3-1)16-29-17-20-14-28(26-25-20)21-10-11-27(15-21)13-19-12-24-23-9-5-4-8-22(19)23/h1-9,12,14,21,24H,10-11,13,15-17H2/t21-/m0/s1
InChIKeyQTQDMGSMIXRBBF-NRFANRHFSA-N
MW387.49 g/mol
LogP3.92
Rot. Bonds7

About 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole

3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole (PubChem CID 164631136) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole
PubChem CID164631136
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole
SMILESc1ccc(COCc2cn([C@H]3CCN(Cc4c[nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C23H25N5O/c1-2-6-18(7-3-1)16-29-17-20-14-28(26-25-20)21-10-11-27(15-21)13-19-12-24-23-9-5-4-8-22(19)23/h1-9,12,14,21,24H,10-11,13,15-17H2/t21-/m0/s1
InChIKeyQTQDMGSMIXRBBF-NRFANRHFSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole (CID 164631136) is 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole is c1ccc(COCc2cn([C@H]3CCN(Cc4c[nH]c5ccccc45)C3)nn2)cc1.
What is the InChIKey of 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole?
The InChIKey is QTQDMGSMIXRBBF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O/c1-2-6-18(7-3-1)16-29-17-20-14-28(26-25-20)21-10-11-27(15-21)13-19-12-24-23-9-5-4-8-22(19)23/h1-9,12,14,21,24H,10-11,13,15-17H2/t21-/m0/s1.
What are the key properties of 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole?
3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole has a molecular weight of 387.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[4-(phenylmethoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 164631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).