N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

C22H24FN5O3S — CID 58509283

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(F)CC1
InChIInChI=1S/C22H24FN5O3S/c23-16-7-12-28(13-8-16)22(29)20(9-14-27-11-2-3-17(27)15-24)26-32(30,31)21-5-1-4-19-18(21)6-10-25-19/h1-6,10-11,16,20,25-26H,7-9,12-14H2
InChIKeyARDBYXGSINTTGR-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.54
Rot. Bonds7

About N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509283) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509283
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(F)CC1
InChIInChI=1S/C22H24FN5O3S/c23-16-7-12-28(13-8-16)22(29)20(9-14-27-11-2-3-17(27)15-24)26-32(30,31)21-5-1-4-19-18(21)6-10-25-19/h1-6,10-11,16,20,25-26H,7-9,12-14H2
InChIKeyARDBYXGSINTTGR-UHFFFAOYSA-N
XLogP2.54
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.54
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-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509283) is N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(F)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is ARDBYXGSINTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c23-16-7-12-28(13-8-16)22(29)20(9-14-27-11-2-3-17(27)15-24)26-32(30,31)21-5-1-4-19-18(21)6-10-25-19/h1-6,10-11,16,20,25-26H,7-9,12-14H2.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 457.53 g/mol, XLogP of 2.54, 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-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).