3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C25H29N5O — CID 10693206

IUPAC3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(COC[C@@H]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C25H29N5O/c1-2-5-20(6-3-1)16-31-17-21-10-12-29(15-21)11-4-7-22-14-26-25-9-8-23(13-24(22)25)30-18-27-28-19-30/h1-3,5-6,8-9,13-14,18-19,21,26H,4,7,10-12,15-17H2/t21-/m1/s1
InChIKeyRPIIZOHGKJVOJT-OAQYLSRUSA-N
MW415.54 g/mol
LogP4.22
Rot. Bonds9

About 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10693206) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10693206
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(COC[C@@H]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C25H29N5O/c1-2-5-20(6-3-1)16-31-17-21-10-12-29(15-21)11-4-7-22-14-26-25-9-8-23(13-24(22)25)30-18-27-28-19-30/h1-3,5-6,8-9,13-14,18-19,21,26H,4,7,10-12,15-17H2/t21-/m1/s1
InChIKeyRPIIZOHGKJVOJT-OAQYLSRUSA-N
XLogP4.22
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10693206) is 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(COC[C@@H]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1.
What is the InChIKey of 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is RPIIZOHGKJVOJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O/c1-2-5-20(6-3-1)16-31-17-21-10-12-29(15-21)11-4-7-22-14-26-25-9-8-23(13-24(22)25)30-18-27-28-19-30/h1-3,5-6,8-9,13-14,18-19,21,26H,4,7,10-12,15-17H2/t21-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 415.54 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10693206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).