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

C25H28ClFN4 — CID 42640084

IUPAC2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc4c(ccn4CCCC4CCN(C)CC4)c3Cl)nc12
InChIInChI=1S/C25H28ClFN4/c1-16-20(27)6-7-21-24(16)29-25(28-21)19-5-8-22-18(23(19)26)11-15-31(22)12-3-4-17-9-13-30(2)14-10-17/h5-8,11,15,17H,3-4,9-10,12-14H2,1-2H3,(H,28,29)
InChIKeyHMIBWFMWWKGKQP-UHFFFAOYSA-N
MW438.98 g/mol
LogP6.41
Rot. Bonds5

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

2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole (PubChem CID 42640084) has the molecular formula C25H28ClFN4 and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
PubChem CID42640084
Molecular FormulaC25H28ClFN4
Molecular Weight438.98 g/mol
Exact Mass438.20
IUPAC Name2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc4c(ccn4CCCC4CCN(C)CC4)c3Cl)nc12
InChIInChI=1S/C25H28ClFN4/c1-16-20(27)6-7-21-24(16)29-25(28-21)19-5-8-22-18(23(19)26)11-15-31(22)12-3-4-17-9-13-30(2)14-10-17/h5-8,11,15,17H,3-4,9-10,12-14H2,1-2H3,(H,28,29)
InChIKeyHMIBWFMWWKGKQP-UHFFFAOYSA-N
XLogP6.41
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole (CID 42640084) is 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole is Cc1c(F)ccc2[nH]c(-c3ccc4c(ccn4CCCC4CCN(C)CC4)c3Cl)nc12.
What is the InChIKey of 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The InChIKey is HMIBWFMWWKGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4/c1-16-20(27)6-7-21-24(16)29-25(28-21)19-5-8-22-18(23(19)26)11-15-31(22)12-3-4-17-9-13-30(2)14-10-17/h5-8,11,15,17H,3-4,9-10,12-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole has a molecular weight of 438.98 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole is sourced from PubChem (CID 42640084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).