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

C22H25N5O3S — CID 58509356

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCC1
InChIInChI=1S/C22H25N5O3S/c23-16-17-6-5-14-26(17)15-10-20(22(28)27-12-2-1-3-13-27)25-31(29,30)21-8-4-7-19-18(21)9-11-24-19/h4-9,11,14,20,24-25H,1-3,10,12-13,15H2
InChIKeyPMRHYYXYTRTUHI-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.59
Rot. Bonds7

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

N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509356) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509356
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCC1
InChIInChI=1S/C22H25N5O3S/c23-16-17-6-5-14-26(17)15-10-20(22(28)27-12-2-1-3-13-27)25-31(29,30)21-8-4-7-19-18(21)9-11-24-19/h4-9,11,14,20,24-25H,1-3,10,12-13,15H2
InChIKeyPMRHYYXYTRTUHI-UHFFFAOYSA-N
XLogP2.59
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.59
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-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide (CID 58509356) is N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is PMRHYYXYTRTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c23-16-17-6-5-14-26(17)15-10-20(22(28)27-12-2-1-3-13-27)25-31(29,30)21-8-4-7-19-18(21)9-11-24-19/h4-9,11,14,20,24-25H,1-3,10,12-13,15H2.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 439.54 g/mol, XLogP of 2.59, 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-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).