1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide

C25H24FN3O5S2 — CID 52933354

IUPAC1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cc(S(C)(=O)=O)cc2c1ccn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C25H24FN3O5S2/c1-4-22(16-5-10-24(27-15-16)36(3,33)34)28-25(30)21-13-19(35(2,31)32)14-23-20(21)11-12-29(23)18-8-6-17(26)7-9-18/h5-15,22H,4H2,1-3H3,(H,28,30)/t22-/m0/s1
InChIKeyCHNZNARLXHPSIW-QFIPXVFZSA-N
MW529.62 g/mol
LogP3.85
Rot. Bonds7

About 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide

1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide (PubChem CID 52933354) has the molecular formula C25H24FN3O5S2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide
PubChem CID52933354
Molecular FormulaC25H24FN3O5S2
Molecular Weight529.62 g/mol
Exact Mass529.11
IUPAC Name1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cc(S(C)(=O)=O)cc2c1ccn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C25H24FN3O5S2/c1-4-22(16-5-10-24(27-15-16)36(3,33)34)28-25(30)21-13-19(35(2,31)32)14-23-20(21)11-12-29(23)18-8-6-17(26)7-9-18/h5-15,22H,4H2,1-3H3,(H,28,30)/t22-/m0/s1
InChIKeyCHNZNARLXHPSIW-QFIPXVFZSA-N
XLogP3.85
TPSA115.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide (CID 52933354) is 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide is CC[C@H](NC(=O)c1cc(S(C)(=O)=O)cc2c1ccn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide?
The InChIKey is CHNZNARLXHPSIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24FN3O5S2/c1-4-22(16-5-10-24(27-15-16)36(3,33)34)28-25(30)21-13-19(35(2,31)32)14-23-20(21)11-12-29(23)18-8-6-17(26)7-9-18/h5-15,22H,4H2,1-3H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide?
1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methylsulfonyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indole-4-carboxamide is sourced from PubChem (CID 52933354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).