1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile

C22H23N5O2S — CID 143877417

IUPAC1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C22H23N5O2S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-30-21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,20,24-25H,7-9,12-14H2
InChIKeyBLWHDWKMACYIPT-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.09
Rot. Bonds7

About 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile

1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile (PubChem CID 143877417) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
PubChem CID143877417
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C22H23N5O2S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-30-21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,20,24-25H,7-9,12-14H2
InChIKeyBLWHDWKMACYIPT-UHFFFAOYSA-N
XLogP3.09
TPSA93.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile (CID 143877417) is 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?
The InChIKey is BLWHDWKMACYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-30-21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,20,24-25H,7-9,12-14H2.
What are the key properties of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?
1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).