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

C23H26ClN5O3S — CID 58509126

IUPAC3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C23H26ClN5O3S/c1-16-7-11-29(12-8-16)23(30)20(9-13-28-10-3-4-17(28)14-25)27-33(31,32)21-6-2-5-19-22(21)18(24)15-26-19/h2-6,10,15-16,20,26-27H,7-9,11-13H2,1H3
InChIKeySJPSBVAHNSMNRL-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.49
Rot. Bonds7

About 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509126) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509126
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C23H26ClN5O3S/c1-16-7-11-29(12-8-16)23(30)20(9-13-28-10-3-4-17(28)14-25)27-33(31,32)21-6-2-5-19-22(21)18(24)15-26-19/h2-6,10,15-16,20,26-27H,7-9,11-13H2,1H3
InChIKeySJPSBVAHNSMNRL-UHFFFAOYSA-N
XLogP3.49
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509126) is 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]cc(Cl)c23)CC1.
What is the InChIKey of 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is SJPSBVAHNSMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-16-7-11-29(12-8-16)23(30)20(9-13-28-10-3-4-17(28)14-25)27-33(31,32)21-6-2-5-19-22(21)18(24)15-26-19/h2-6,10,15-16,20,26-27H,7-9,11-13H2,1H3.
What are the key properties of 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 488.01 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).