2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide

C25H30FN3O3S — CID 127037050

IUPAC2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide
SMILESCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2C1CCCC1
InChIInChI=1S/C25H30FN3O3S/c1-15-13-21-19(14-20(15)26)22(24(27)30)23(29(21)18-7-5-6-8-18)16-9-11-17(12-10-16)28-33(31,32)25(2,3)4/h9-14,18,28H,5-8H2,1-4H3,(H2,27,30)
InChIKeyRSMPLJQJMZKZSE-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.51
Rot. Bonds5

About 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide

2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide (PubChem CID 127037050) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide
PubChem CID127037050
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide
SMILESCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2C1CCCC1
InChIInChI=1S/C25H30FN3O3S/c1-15-13-21-19(14-20(15)26)22(24(27)30)23(29(21)18-7-5-6-8-18)16-9-11-17(12-10-16)28-33(31,32)25(2,3)4/h9-14,18,28H,5-8H2,1-4H3,(H2,27,30)
InChIKeyRSMPLJQJMZKZSE-UHFFFAOYSA-N
XLogP5.51
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide?
The IUPAC name of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide (CID 127037050) is 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide.
What is the SMILES notation for 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide?
The canonical SMILES for 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide is Cc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2C1CCCC1.
What is the InChIKey of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide?
The InChIKey is RSMPLJQJMZKZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-15-13-21-19(14-20(15)26)22(24(27)30)23(29(21)18-7-5-6-8-18)16-9-11-17(12-10-16)28-33(31,32)25(2,3)4/h9-14,18,28H,5-8H2,1-4H3,(H2,27,30).
What are the key properties of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide?
2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-5-fluoro-6-methylindole-3-carboxamide is sourced from PubChem (CID 127037050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).