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

C23H27N5O3S — CID 58509160

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCCCN1C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C23H27N5O3S/c1-17-6-2-3-14-28(17)23(29)21(11-15-27-13-5-7-18(27)16-24)26-32(30,31)22-9-4-8-20-19(22)10-12-25-20/h4-5,7-10,12-13,17,21,25-26H,2-3,6,11,14-15H2,1H3
InChIKeyYGEGQAWTJVHZKJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.98
Rot. Bonds7

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

N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509160) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509160
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCCCN1C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C23H27N5O3S/c1-17-6-2-3-14-28(17)23(29)21(11-15-27-13-5-7-18(27)16-24)26-32(30,31)22-9-4-8-20-19(22)10-12-25-20/h4-5,7-10,12-13,17,21,25-26H,2-3,6,11,14-15H2,1H3
InChIKeyYGEGQAWTJVHZKJ-UHFFFAOYSA-N
XLogP2.98
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.98
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-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509160) is N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is CC1CCCCN1C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is YGEGQAWTJVHZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-17-6-2-3-14-28(17)23(29)21(11-15-27-13-5-7-18(27)16-24)26-32(30,31)22-9-4-8-20-19(22)10-12-25-20/h4-5,7-10,12-13,17,21,25-26H,2-3,6,11,14-15H2,1H3.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 453.57 g/mol, XLogP of 2.98, 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-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).