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

C24H25F4N3O4S — CID 66730643

IUPACmethyl 1-cyclopentyl-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(C2CCCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C24H25F4N3O4S/c1-13-10-20-17(11-18(13)25)21(23(32)35-3)22(31(20)15-6-4-5-7-15)19-9-8-16(12-29-19)36(33,34)30-14(2)24(26,27)28/h8-12,14-15,30H,4-7H2,1-3H3/t14-/m0/s1
InChIKeyKJGFUCBIJROGHM-AWEZNQCLSA-N
MW527.54 g/mol
LogP5.28
Rot. Bonds6

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

methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate (PubChem CID 66730643) has the molecular formula C24H25F4N3O4S and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate
PubChem CID66730643
Molecular FormulaC24H25F4N3O4S
Molecular Weight527.54 g/mol
Exact Mass527.15
IUPAC Namemethyl 1-cyclopentyl-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(C2CCCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C24H25F4N3O4S/c1-13-10-20-17(11-18(13)25)21(23(32)35-3)22(31(20)15-6-4-5-7-15)19-9-8-16(12-29-19)36(33,34)30-14(2)24(26,27)28/h8-12,14-15,30H,4-7H2,1-3H3/t14-/m0/s1
InChIKeyKJGFUCBIJROGHM-AWEZNQCLSA-N
XLogP5.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopentyl-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-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate (CID 66730643) is methyl 1-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C2CCCC2)c2cc(C)c(F)cc12.
What is the InChIKey of methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate?
The InChIKey is KJGFUCBIJROGHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F4N3O4S/c1-13-10-20-17(11-18(13)25)21(23(32)35-3)22(31(20)15-6-4-5-7-15)19-9-8-16(12-29-19)36(33,34)30-14(2)24(26,27)28/h8-12,14-15,30H,4-7H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate?
methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate has a molecular weight of 527.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate is sourced from PubChem (CID 66730643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).