1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole

C24H25FN4O2S — CID 20932576

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole
SMILESCc1c(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c1-17-24(19-10-12-28(13-11-19)32(30,31)23-14-26-16-27-23)21-4-2-3-5-22(21)29(17)15-18-6-8-20(25)9-7-18/h2-9,14,16,19H,10-13,15H2,1H3,(H,26,27)
InChIKeyDTSCXNGJQRVMSS-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.43
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole

1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole (PubChem CID 20932576) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole
PubChem CID20932576
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole
SMILESCc1c(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c1-17-24(19-10-12-28(13-11-19)32(30,31)23-14-26-16-27-23)21-4-2-3-5-22(21)29(17)15-18-6-8-20(25)9-7-18/h2-9,14,16,19H,10-13,15H2,1H3,(H,26,27)
InChIKeyDTSCXNGJQRVMSS-UHFFFAOYSA-N
XLogP4.43
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole (CID 20932576) is 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole is Cc1c(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole?
The InChIKey is DTSCXNGJQRVMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-17-24(19-10-12-28(13-11-19)32(30,31)23-14-26-16-27-23)21-4-2-3-5-22(21)29(17)15-18-6-8-20(25)9-7-18/h2-9,14,16,19H,10-13,15H2,1H3,(H,26,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole?
1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole has a molecular weight of 452.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-2-methylindole is sourced from PubChem (CID 20932576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).