1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone

C27H27FN2O4S — CID 58132392

IUPAC1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
SMILESCCc1ccc2c(c1)c(-c1ccc(C)nc1OC)c(C(=O)CS(C)(=O)=O)n2Cc1ccccc1F
InChIInChI=1S/C27H27FN2O4S/c1-5-18-11-13-23-21(14-18)25(20-12-10-17(2)29-27(20)34-3)26(24(31)16-35(4,32)33)30(23)15-19-8-6-7-9-22(19)28/h6-14H,5,15-16H2,1-4H3
InChIKeyROFQAIXAUYBKCS-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.00
Rot. Bonds8

About 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone

1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone (PubChem CID 58132392) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
PubChem CID58132392
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
SMILESCCc1ccc2c(c1)c(-c1ccc(C)nc1OC)c(C(=O)CS(C)(=O)=O)n2Cc1ccccc1F
InChIInChI=1S/C27H27FN2O4S/c1-5-18-11-13-23-21(14-18)25(20-12-10-17(2)29-27(20)34-3)26(24(31)16-35(4,32)33)30(23)15-19-8-6-7-9-22(19)28/h6-14H,5,15-16H2,1-4H3
InChIKeyROFQAIXAUYBKCS-UHFFFAOYSA-N
XLogP5.00
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone (CID 58132392) is 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone is CCc1ccc2c(c1)c(-c1ccc(C)nc1OC)c(C(=O)CS(C)(=O)=O)n2Cc1ccccc1F.
What is the InChIKey of 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
The InChIKey is ROFQAIXAUYBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-5-18-11-13-23-21(14-18)25(20-12-10-17(2)29-27(20)34-3)26(24(31)16-35(4,32)33)30(23)15-19-8-6-7-9-22(19)28/h6-14H,5,15-16H2,1-4H3.
What are the key properties of 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone has a molecular weight of 494.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 58132392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).