N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide

C23H24F3N5O3S — CID 58509355

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H24F3N5O3S/c24-23(25,26)16-7-12-31(13-8-16)22(32)20(9-14-30-11-2-3-17(30)15-27)29-35(33,34)21-5-1-4-19-18(21)6-10-28-19/h1-6,10-11,16,20,28-29H,7-9,12-14H2
InChIKeyUMWPXFOMXPTAOX-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.38
Rot. Bonds7

About N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide

N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509355) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509355
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H24F3N5O3S/c24-23(25,26)16-7-12-31(13-8-16)22(32)20(9-14-30-11-2-3-17(30)15-27)29-35(33,34)21-5-1-4-19-18(21)6-10-28-19/h1-6,10-11,16,20,28-29H,7-9,12-14H2
InChIKeyUMWPXFOMXPTAOX-UHFFFAOYSA-N
XLogP3.38
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide (CID 58509355) is N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is UMWPXFOMXPTAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c24-23(25,26)16-7-12-31(13-8-16)22(32)20(9-14-30-11-2-3-17(30)15-27)29-35(33,34)21-5-1-4-19-18(21)6-10-28-19/h1-6,10-11,16,20,28-29H,7-9,12-14H2.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 507.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).