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

C25H24N2O2S — CID 70527709

IUPAC[2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1CCCCS(=O)c1ccncc1
InChIInChI=1S/C25H24N2O2S/c1-19-24(25(28)20-9-3-2-4-10-20)22-11-5-6-12-23(22)27(19)17-7-8-18-30(29)21-13-15-26-16-14-21/h2-6,9-16H,7-8,17-18H2,1H3
InChIKeyHTHVQTDPBNJXRG-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.16
Rot. Bonds8

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

[2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone (PubChem CID 70527709) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone
PubChem CID70527709
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name[2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1CCCCS(=O)c1ccncc1
InChIInChI=1S/C25H24N2O2S/c1-19-24(25(28)20-9-3-2-4-10-20)22-11-5-6-12-23(22)27(19)17-7-8-18-30(29)21-13-15-26-16-14-21/h2-6,9-16H,7-8,17-18H2,1H3
InChIKeyHTHVQTDPBNJXRG-UHFFFAOYSA-N
XLogP5.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone?
The IUPAC name of [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone (CID 70527709) is [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone.
What is the SMILES notation for [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone?
The canonical SMILES for [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone is Cc1c(C(=O)c2ccccc2)c2ccccc2n1CCCCS(=O)c1ccncc1.
What is the InChIKey of [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone?
The InChIKey is HTHVQTDPBNJXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-19-24(25(28)20-9-3-2-4-10-20)22-11-5-6-12-23(22)27(19)17-7-8-18-30(29)21-13-15-26-16-14-21/h2-6,9-16H,7-8,17-18H2,1H3.
What are the key properties of [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone?
[2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone has a molecular weight of 416.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone is sourced from PubChem (CID 70527709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).