1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile

C23H26N4OS — CID 66884791

IUPAC1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)n2ccc3c(S)cccc32)CC1
InChIInChI=1S/C23H26N4OS/c1-17-7-12-26(13-8-17)23(28)21(10-14-25-11-3-4-18(25)16-24)27-15-9-19-20(27)5-2-6-22(19)29/h2-6,9,11,15,17,21,29H,7-8,10,12-14H2,1H3
InChIKeyGNXPAYWZAIAMOF-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.49
Rot. Bonds5

About 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile

1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile (PubChem CID 66884791) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
PubChem CID66884791
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)n2ccc3c(S)cccc32)CC1
InChIInChI=1S/C23H26N4OS/c1-17-7-12-26(13-8-17)23(28)21(10-14-25-11-3-4-18(25)16-24)27-15-9-19-20(27)5-2-6-22(19)29/h2-6,9,11,15,17,21,29H,7-8,10,12-14H2,1H3
InChIKeyGNXPAYWZAIAMOF-UHFFFAOYSA-N
XLogP4.49
TPSA53.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile (CID 66884791) is 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile is CC1CCN(C(=O)C(CCn2cccc2C#N)n2ccc3c(S)cccc32)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?
The InChIKey is GNXPAYWZAIAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-7-12-26(13-8-17)23(28)21(10-14-25-11-3-4-18(25)16-24)27-15-9-19-20(27)5-2-6-22(19)29/h2-6,9,11,15,17,21,29H,7-8,10,12-14H2,1H3.
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?
1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile has a molecular weight of 406.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 66884791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).