4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid

C24H27N5O5S — CID 58509054

IUPAC4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(C(=O)O)c3[nH]ccc23)CC1
InChIInChI=1S/C24H27N5O5S/c1-16-7-12-29(13-8-16)23(30)20(9-14-28-11-2-3-17(28)15-25)27-35(33,34)21-5-4-19(24(31)32)22-18(21)6-10-26-22/h2-6,10-11,16,20,26-27H,7-9,12-14H2,1H3,(H,31,32)
InChIKeyMHFWNUNUDUANQP-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.53
Rot. Bonds8

About 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid

4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid (PubChem CID 58509054) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
PubChem CID58509054
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(C(=O)O)c3[nH]ccc23)CC1
InChIInChI=1S/C24H27N5O5S/c1-16-7-12-29(13-8-16)23(30)20(9-14-28-11-2-3-17(28)15-25)27-35(33,34)21-5-4-19(24(31)32)22-18(21)6-10-26-22/h2-6,10-11,16,20,26-27H,7-9,12-14H2,1H3,(H,31,32)
InChIKeyMHFWNUNUDUANQP-UHFFFAOYSA-N
XLogP2.53
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509283
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58509357
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 58509346
tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
CID 66898196
N-[4-(2-cyanopyrrol-1-yl)-1-(1,4-oxazepan-4-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509167
methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate
CID 58509260
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
CID 70963645

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid (CID 58509054) is 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(C(=O)O)c3[nH]ccc23)CC1.
What is the InChIKey of 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid?
The InChIKey is MHFWNUNUDUANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-16-7-12-29(13-8-16)23(30)20(9-14-28-11-2-3-17(28)15-25)27-35(33,34)21-5-4-19(24(31)32)22-18(21)6-10-26-22/h2-6,10-11,16,20,26-27H,7-9,12-14H2,1H3,(H,31,32).
What are the key properties of 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid?
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid has a molecular weight of 497.58 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 58509054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).