[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone

C25H24N2O3S — CID 70525577

IUPAC[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1CCCCS(=O)(=O)c1ccccn1
InChIInChI=1S/C25H24N2O3S/c1-19-24(25(28)20-11-3-2-4-12-20)21-13-5-6-14-22(21)27(19)17-9-10-18-31(29,30)23-15-7-8-16-26-23/h2-8,11-16H,9-10,17-18H2,1H3
InChIKeyUONPGLNHPCSDHS-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.83
Rot. Bonds8

About [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone

[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone (PubChem CID 70525577) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone
PubChem CID70525577
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1CCCCS(=O)(=O)c1ccccn1
InChIInChI=1S/C25H24N2O3S/c1-19-24(25(28)20-11-3-2-4-12-20)21-13-5-6-14-22(21)27(19)17-9-10-18-31(29,30)23-15-7-8-16-26-23/h2-8,11-16H,9-10,17-18H2,1H3
InChIKeyUONPGLNHPCSDHS-UHFFFAOYSA-N
XLogP4.83
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone?
The IUPAC name of [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone (CID 70525577) is [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone.
What is the SMILES notation for [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone?
The canonical SMILES for [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone is Cc1c(C(=O)c2ccccc2)c2ccccc2n1CCCCS(=O)(=O)c1ccccn1.
What is the InChIKey of [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone?
The InChIKey is UONPGLNHPCSDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-19-24(25(28)20-11-3-2-4-12-20)21-13-5-6-14-22(21)27(19)17-9-10-18-31(29,30)23-15-7-8-16-26-23/h2-8,11-16H,9-10,17-18H2,1H3.
What are the key properties of [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone?
[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone has a molecular weight of 432.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone is sourced from PubChem (CID 70525577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).