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

C23H27N5O3S — CID 58509377

IUPACN-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCCC1
InChIInChI=1S/C23H27N5O3S/c24-17-18-7-6-15-27(18)16-11-21(23(29)28-13-3-1-2-4-14-28)26-32(30,31)22-9-5-8-20-19(22)10-12-25-20/h5-10,12,15,21,25-26H,1-4,11,13-14,16H2
InChIKeyFSSYBJXSLVWVER-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.98
Rot. Bonds7

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

N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509377) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509377
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCCC1
InChIInChI=1S/C23H27N5O3S/c24-17-18-7-6-15-27(18)16-11-21(23(29)28-13-3-1-2-4-14-28)26-32(30,31)22-9-5-8-20-19(22)10-12-25-20/h5-10,12,15,21,25-26H,1-4,11,13-14,16H2
InChIKeyFSSYBJXSLVWVER-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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Related Compounds

BI-6901
CID 131801164
(S)-3-chloro-N-(2-oxo-1-(2,3,4,5-tetrahydro-1H-benzo[c]azepin-7-yl)pyrrolidin-3-yl)-1H-indole-6-sulfonamide
CID 16734546
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 44252324
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
CID 44252464
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-5-sulfonamide
CID 44252468
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1-methylindole-4-sulfonamide
CID 58508974
N-[4-(2-cyanopyrrol-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509106
N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509160
N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509216
N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-1H-indole-4-sulfonamide
CID 58509355
N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]-1H-indole-4-sulfonamide
CID 58509356
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-7-sulfonamide
CID 66883409

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509377) is N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCCC1.
What is the InChIKey of N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is FSSYBJXSLVWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c24-17-18-7-6-15-27(18)16-11-21(23(29)28-13-3-1-2-4-14-28)26-32(30,31)22-9-5-8-20-19(22)10-12-25-20/h5-10,12,15,21,25-26H,1-4,11,13-14,16H2.
What are the key properties of N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-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-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).