methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate

C23H23F4N3O4S — CID 66733024

IUPACmethyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)n(C2CCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C23H23F4N3O4S/c1-12-9-19-16(10-17(12)24)20(22(31)34-3)21(30(19)14-5-4-6-14)18-8-7-15(11-28-18)35(32,33)29-13(2)23(25,26)27/h7-11,13-14,29H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyFQZDPDMMKUOILB-ZDUSSCGKSA-N
MW513.51 g/mol
LogP4.89
Rot. Bonds6

About methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate

methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate (PubChem CID 66733024) has the molecular formula C23H23F4N3O4S and a molecular weight of 513.51 g/mol. Its IUPAC name is methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate
PubChem CID66733024
Molecular FormulaC23H23F4N3O4S
Molecular Weight513.51 g/mol
Exact Mass513.13
IUPAC Namemethyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)n(C2CCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C23H23F4N3O4S/c1-12-9-19-16(10-17(12)24)20(22(31)34-3)21(30(19)14-5-4-6-14)18-8-7-15(11-28-18)35(32,33)29-13(2)23(25,26)27/h7-11,13-14,29H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyFQZDPDMMKUOILB-ZDUSSCGKSA-N
XLogP4.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate?
The IUPAC name of methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate (CID 66733024) is methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate is COC(=O)c1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)n(C2CCC2)c2cc(C)c(F)cc12.
What is the InChIKey of methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate?
The InChIKey is FQZDPDMMKUOILB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F4N3O4S/c1-12-9-19-16(10-17(12)24)20(22(31)34-3)21(30(19)14-5-4-6-14)18-8-7-15(11-28-18)35(32,33)29-13(2)23(25,26)27/h7-11,13-14,29H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate?
methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate is sourced from PubChem (CID 66733024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).