1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile

C22H25N5O2S — CID 143877375

IUPAC1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCCC(O)C1
InChIInChI=1S/C22H25N5O2S/c23-14-16-4-2-11-26(16)13-9-20(22(29)27-12-3-5-17(28)15-27)25-30-21-7-1-6-19-18(21)8-10-24-19/h1-2,4,6-8,10-11,17,20,24-25,28H,3,5,9,12-13,15H2
InChIKeyGTHWVYKWQAUNIE-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.88
Rot. Bonds7

About 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile

1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 143877375) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile
PubChem CID143877375
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCCC(O)C1
InChIInChI=1S/C22H25N5O2S/c23-14-16-4-2-11-26(16)13-9-20(22(29)27-12-3-5-17(28)15-27)25-30-21-7-1-6-19-18(21)8-10-24-19/h1-2,4,6-8,10-11,17,20,24-25,28H,3,5,9,12-13,15H2
InChIKeyGTHWVYKWQAUNIE-UHFFFAOYSA-N
XLogP2.88
TPSA97.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
CID 143877417
1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877345
1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877386
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509283
methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
CID 76807879
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594
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
1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877407
methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate
CID 143877374
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
CID 66897630
N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
CID 66897631

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile (CID 143877375) is 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCCC(O)C1.
What is the InChIKey of 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is GTHWVYKWQAUNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c23-14-16-4-2-11-26(16)13-9-20(22(29)27-12-3-5-17(28)15-27)25-30-21-7-1-6-19-18(21)8-10-24-19/h1-2,4,6-8,10-11,17,20,24-25,28H,3,5,9,12-13,15H2.
What are the key properties of 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile?
1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 423.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).