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

C23H27N5O3S — CID 58509216

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C23H27N5O3S/c1-17-5-3-13-28(16-17)23(29)21(10-14-27-12-4-6-18(27)15-24)26-32(30,31)22-8-2-7-20-19(22)9-11-25-20/h2,4,6-9,11-12,17,21,25-26H,3,5,10,13-14,16H2,1H3
InChIKeyOXINRFPNXQUUAW-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.84
Rot. Bonds7

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

N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509216) 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-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509216
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C23H27N5O3S/c1-17-5-3-13-28(16-17)23(29)21(10-14-27-12-4-6-18(27)15-24)26-32(30,31)22-8-2-7-20-19(22)9-11-25-20/h2,4,6-9,11-12,17,21,25-26H,3,5,10,13-14,16H2,1H3
InChIKeyOXINRFPNXQUUAW-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509216) is N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is CC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is OXINRFPNXQUUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-17-5-3-13-28(16-17)23(29)21(10-14-27-12-4-6-18(27)15-24)26-32(30,31)22-8-2-7-20-19(22)9-11-25-20/h2,4,6-9,11-12,17,21,25-26H,3,5,10,13-14,16H2,1H3.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 453.57 g/mol, XLogP of 2.84, 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-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).