methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate

C25H30FN3O4S — CID 66731285

IUPACmethyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(S(=O)(=O)NC(C)(C)C)cn2)n(C2CCCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C25H30FN3O4S/c1-15-12-21-18(13-19(15)26)22(24(30)33-5)23(29(21)16-8-6-7-9-16)20-11-10-17(14-27-20)34(31,32)28-25(2,3)4/h10-14,16,28H,6-9H2,1-5H3
InChIKeyMHQRKASGESRGNP-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.13
Rot. Bonds5

About methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate

methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate (PubChem CID 66731285) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate
PubChem CID66731285
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Namemethyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(S(=O)(=O)NC(C)(C)C)cn2)n(C2CCCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C25H30FN3O4S/c1-15-12-21-18(13-19(15)26)22(24(30)33-5)23(29(21)16-8-6-7-9-16)20-11-10-17(14-27-20)34(31,32)28-25(2,3)4/h10-14,16,28H,6-9H2,1-5H3
InChIKeyMHQRKASGESRGNP-UHFFFAOYSA-N
XLogP5.13
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate?
The IUPAC name of methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate (CID 66731285) is methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate.
What is the SMILES notation for methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate?
The canonical SMILES for methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate is COC(=O)c1c(-c2ccc(S(=O)(=O)NC(C)(C)C)cn2)n(C2CCCC2)c2cc(C)c(F)cc12.
What is the InChIKey of methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate?
The InChIKey is MHQRKASGESRGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-15-12-21-18(13-19(15)26)22(24(30)33-5)23(29(21)16-8-6-7-9-16)20-11-10-17(14-27-20)34(31,32)28-25(2,3)4/h10-14,16,28H,6-9H2,1-5H3.
What are the key properties of methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate?
methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxylate is sourced from PubChem (CID 66731285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).