1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

C25H25FN4O2S — CID 20932554

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1c(C2=CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H25FN4O2S/c1-18-25(20-10-12-29(13-11-20)33(31,32)24-16-28(2)17-27-24)22-8-3-4-9-23(22)30(18)15-19-6-5-7-21(26)14-19/h3-10,14,16-17H,11-13,15H2,1-2H3
InChIKeyDWZFCVITIGQJIO-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.35
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 20932554) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID20932554
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1c(C2=CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H25FN4O2S/c1-18-25(20-10-12-29(13-11-20)33(31,32)24-16-28(2)17-27-24)22-8-3-4-9-23(22)30(18)15-19-6-5-7-21(26)14-19/h3-10,14,16-17H,11-13,15H2,1-2H3
InChIKeyDWZFCVITIGQJIO-UHFFFAOYSA-N
XLogP4.35
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 20932554) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is Cc1c(C2=CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is DWZFCVITIGQJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-18-25(20-10-12-29(13-11-20)33(31,32)24-16-28(2)17-27-24)22-8-3-4-9-23(22)30(18)15-19-6-5-7-21(26)14-19/h3-10,14,16-17H,11-13,15H2,1-2H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 464.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 20932554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).