tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate

C28H35N5O5S — CID 66898196

IUPACtert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3ccn(C(=O)OC(C)(C)C)c23)CC1
InChIInChI=1S/C28H35N5O5S/c1-20-10-15-32(16-11-20)26(34)23(13-17-31-14-6-8-22(31)19-29)30-39(36,37)24-9-5-7-21-12-18-33(25(21)24)27(35)38-28(2,3)4/h5-9,12,14,18,20,23,30H,10-11,13,15-17H2,1-4H3
InChIKeyALHKMOFMTLEGBX-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.09
Rot. Bonds7

About tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate

tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate (PubChem CID 66898196) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
PubChem CID66898196
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3ccn(C(=O)OC(C)(C)C)c23)CC1
InChIInChI=1S/C28H35N5O5S/c1-20-10-15-32(16-11-20)26(34)23(13-17-31-14-6-8-22(31)19-29)30-39(36,37)24-9-5-7-21-12-18-33(25(21)24)27(35)38-28(2,3)4/h5-9,12,14,18,20,23,30H,10-11,13,15-17H2,1-4H3
InChIKeyALHKMOFMTLEGBX-UHFFFAOYSA-N
XLogP4.09
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2,5-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
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-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58509357
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
CID 58509054
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509283
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
CID 70963645
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 89143059
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 58509115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate (CID 66898196) is tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3ccn(C(=O)OC(C)(C)C)c23)CC1.
What is the InChIKey of tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate?
The InChIKey is ALHKMOFMTLEGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-20-10-15-32(16-11-20)26(34)23(13-17-31-14-6-8-22(31)19-29)30-39(36,37)24-9-5-7-21-12-18-33(25(21)24)27(35)38-28(2,3)4/h5-9,12,14,18,20,23,30H,10-11,13,15-17H2,1-4H3.
What are the key properties of tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate?
tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate has a molecular weight of 553.69 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate is sourced from PubChem (CID 66898196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).