1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one

C24H27FN4O — CID 19898907

IUPAC1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2ccccc21
InChIInChI=1S/C24H27FN4O/c1-27-22-4-2-3-5-23(22)29(24(27)30)13-12-28-10-8-17(9-11-28)14-18-16-26-21-7-6-19(25)15-20(18)21/h2-7,15-17,26H,8-14H2,1H3
InChIKeyDOSLOLZUGVBCBJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.92
Rot. Bonds5

About 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one

1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one (PubChem CID 19898907) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one
PubChem CID19898907
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2ccccc21
InChIInChI=1S/C24H27FN4O/c1-27-22-4-2-3-5-23(22)29(24(27)30)13-12-28-10-8-17(9-11-28)14-18-16-26-21-7-6-19(25)15-20(18)21/h2-7,15-17,26H,8-14H2,1H3
InChIKeyDOSLOLZUGVBCBJ-UHFFFAOYSA-N
XLogP3.92
TPSA45.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one (CID 19898907) is 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one?
The InChIKey is DOSLOLZUGVBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-27-22-4-2-3-5-23(22)29(24(27)30)13-12-28-10-8-17(9-11-28)14-18-16-26-21-7-6-19(25)15-20(18)21/h2-7,15-17,26H,8-14H2,1H3.
What are the key properties of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one?
1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one has a molecular weight of 406.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 19898907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).