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

C22H25N5O4S — CID 58509106

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(O)CC1
InChIInChI=1S/C22H25N5O4S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-32(30,31)21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,17,20,24-25,28H,7-9,12-14H2
InChIKeyBCRSXQKVHOHKBH-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.56
Rot. Bonds7

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

N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509106) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509106
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(O)CC1
InChIInChI=1S/C22H25N5O4S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-32(30,31)21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,17,20,24-25,28H,7-9,12-14H2
InChIKeyBCRSXQKVHOHKBH-UHFFFAOYSA-N
XLogP1.56
TPSA131.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509106) is N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(O)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is BCRSXQKVHOHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-32(30,31)21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,17,20,24-25,28H,7-9,12-14H2.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 455.54 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).