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

C24H29N5O3S — CID 58508974

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3c2ccn3C)CC1
InChIInChI=1S/C24H29N5O3S/c1-18-8-14-29(15-9-18)24(30)21(11-16-28-12-4-5-19(28)17-25)26-33(31,32)23-7-3-6-22-20(23)10-13-27(22)2/h3-7,10,12-13,18,21,26H,8-9,11,14-16H2,1-2H3
InChIKeyGJBZOFJQFQXZEW-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.85
Rot. Bonds7

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

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide (PubChem CID 58508974) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide
PubChem CID58508974
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3c2ccn3C)CC1
InChIInChI=1S/C24H29N5O3S/c1-18-8-14-29(15-9-18)24(30)21(11-16-28-12-4-5-19(28)17-25)26-33(31,32)23-7-3-6-22-20(23)10-13-27(22)2/h3-7,10,12-13,18,21,26H,8-9,11,14-16H2,1-2H3
InChIKeyGJBZOFJQFQXZEW-UHFFFAOYSA-N
XLogP2.85
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide (CID 58508974) is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3c2ccn3C)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide?
The InChIKey is GJBZOFJQFQXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-18-8-14-29(15-9-18)24(30)21(11-16-28-12-4-5-19(28)17-25)26-33(31,32)23-7-3-6-22-20(23)10-13-27(22)2/h3-7,10,12-13,18,21,26H,8-9,11,14-16H2,1-2H3.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide has a molecular weight of 467.60 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 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-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide is sourced from PubChem (CID 58508974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).