2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde

C20H18F2N2O3S — CID 3807724

IUPAC2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2F)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C20H18F2N2O3S/c21-13-4-6-15(18(22)10-13)20-17(12-25)16-11-14(5-7-19(16)23-20)28(26,27)24-8-2-1-3-9-24/h4-7,10-12,23H,1-3,8-9H2
InChIKeyNEBKQWTWEFYPGX-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.10
Rot. Bonds4

About 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde

2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (PubChem CID 3807724) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
PubChem CID3807724
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2F)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C20H18F2N2O3S/c21-13-4-6-15(18(22)10-13)20-17(12-25)16-11-14(5-7-19(16)23-20)28(26,27)24-8-2-1-3-9-24/h4-7,10-12,23H,1-3,8-9H2
InChIKeyNEBKQWTWEFYPGX-UHFFFAOYSA-N
XLogP4.10
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde
CID 3765830
2-phenyl-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 4683666
2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3842610
2-(2-methoxy-5-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3752137
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551
5-(azepan-1-ylsulfonyl)-2-cyclopentyl-1H-indole-3-carbaldehyde
CID 3755055
2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3601736
2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3617739
2-(5-chloro-2-methoxyphenyl)-5-morpholin-4-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3803877
2-(2-methyl-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)ethanamine
CID 4260015
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (CID 3807724) is 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is O=Cc1c(-c2ccc(F)cc2F)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The InChIKey is NEBKQWTWEFYPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c21-13-4-6-15(18(22)10-13)20-17(12-25)16-11-14(5-7-19(16)23-20)28(26,27)24-8-2-1-3-9-24/h4-7,10-12,23H,1-3,8-9H2.
What are the key properties of 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde has a molecular weight of 404.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3807724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).