5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole

C25H28FN5 — CID 145388698

IUPAC5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole
SMILESFc1ccc2c(c1)nc(-c1[nH]c3ccccc3c1CC1CCCN1)n2CC1CCCN1
InChIInChI=1S/C25H28FN5/c26-16-9-10-23-22(13-16)30-25(31(23)15-18-6-4-12-28-18)24-20(14-17-5-3-11-27-17)19-7-1-2-8-21(19)29-24/h1-2,7-10,13,17-18,27-29H,3-6,11-12,14-15H2
InChIKeyAFANSTSJXMICOS-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.37
Rot. Bonds5

About 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole

5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole (PubChem CID 145388698) has the molecular formula C25H28FN5 and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole.

Molecular Properties

Compound Name5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole
PubChem CID145388698
Molecular FormulaC25H28FN5
Molecular Weight417.53 g/mol
Exact Mass417.23
IUPAC Name5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole
SMILESFc1ccc2c(c1)nc(-c1[nH]c3ccccc3c1CC1CCCN1)n2CC1CCCN1
InChIInChI=1S/C25H28FN5/c26-16-9-10-23-22(13-16)30-25(31(23)15-18-6-4-12-28-18)24-20(14-17-5-3-11-27-17)19-7-1-2-8-21(19)29-24/h1-2,7-10,13,17-18,27-29H,3-6,11-12,14-15H2
InChIKeyAFANSTSJXMICOS-UHFFFAOYSA-N
XLogP4.37
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole?
The IUPAC name of 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole (CID 145388698) is 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole.
What is the SMILES notation for 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole?
The canonical SMILES for 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole is Fc1ccc2c(c1)nc(-c1[nH]c3ccccc3c1CC1CCCN1)n2CC1CCCN1.
What is the InChIKey of 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole?
The InChIKey is AFANSTSJXMICOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5/c26-16-9-10-23-22(13-16)30-25(31(23)15-18-6-4-12-28-18)24-20(14-17-5-3-11-27-17)19-7-1-2-8-21(19)29-24/h1-2,7-10,13,17-18,27-29H,3-6,11-12,14-15H2.
What are the key properties of 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole?
5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole has a molecular weight of 417.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole is sourced from PubChem (CID 145388698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).