2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde

C21H26N2O3S — CID 87974669

IUPAC2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c2CCCC3C(C=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)27(25,26)23-14-11-19-18(5-4-6-20(19)23)21(15-24)22-12-2-3-13-22/h7-11,14-15,18,21H,2-6,12-13H2,1H3
InChIKeyKEWJKTADIWXWMY-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.12
Rot. Bonds5

About 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde

2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde (PubChem CID 87974669) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde
PubChem CID87974669
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c2CCCC3C(C=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)27(25,26)23-14-11-19-18(5-4-6-20(19)23)21(15-24)22-12-2-3-13-22/h7-11,14-15,18,21H,2-6,12-13H2,1H3
InChIKeyKEWJKTADIWXWMY-UHFFFAOYSA-N
XLogP3.12
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde (CID 87974669) is 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c2CCCC3C(C=O)N2CCCC2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde?
The InChIKey is KEWJKTADIWXWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)27(25,26)23-14-11-19-18(5-4-6-20(19)23)21(15-24)22-12-2-3-13-22/h7-11,14-15,18,21H,2-6,12-13H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde?
2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde has a molecular weight of 386.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindol-4-yl]-2-pyrrolidin-1-ylacetaldehyde is sourced from PubChem (CID 87974669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).