2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole

C24H26ClFN4 — CID 42639769

IUPAC2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc4c(c3)c(Cl)cn4CCCC3CCNCC3)nc12
InChIInChI=1S/C24H26ClFN4/c1-15-20(26)5-6-21-23(15)29-24(28-21)17-4-7-22-18(13-17)19(25)14-30(22)12-2-3-16-8-10-27-11-9-16/h4-7,13-14,16,27H,2-3,8-12H2,1H3,(H,28,29)
InChIKeyHEHGTUVOGQXMMK-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.07
Rot. Bonds5

About 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole

2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole (PubChem CID 42639769) has the molecular formula C24H26ClFN4 and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
PubChem CID42639769
Molecular FormulaC24H26ClFN4
Molecular Weight424.95 g/mol
Exact Mass424.18
IUPAC Name2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc4c(c3)c(Cl)cn4CCCC3CCNCC3)nc12
InChIInChI=1S/C24H26ClFN4/c1-15-20(26)5-6-21-23(15)29-24(28-21)17-4-7-22-18(13-17)19(25)14-30(22)12-2-3-16-8-10-27-11-9-16/h4-7,13-14,16,27H,2-3,8-12H2,1H3,(H,28,29)
InChIKeyHEHGTUVOGQXMMK-UHFFFAOYSA-N
XLogP6.07
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole (CID 42639769) is 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole is Cc1c(F)ccc2[nH]c(-c3ccc4c(c3)c(Cl)cn4CCCC3CCNCC3)nc12.
What is the InChIKey of 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The InChIKey is HEHGTUVOGQXMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4/c1-15-20(26)5-6-21-23(15)29-24(28-21)17-4-7-22-18(13-17)19(25)14-30(22)12-2-3-16-8-10-27-11-9-16/h4-7,13-14,16,27H,2-3,8-12H2,1H3,(H,28,29).
What are the key properties of 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole has a molecular weight of 424.95 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(3-piperidin-4-ylpropyl)indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole is sourced from PubChem (CID 42639769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).