2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde

C22H24N2O4S — CID 3601736

IUPAC2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESCOc1ccc(-c2[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc3c2C=O)cc1C
InChIInChI=1S/C22H24N2O4S/c1-15-12-16(6-9-21(15)28-2)22-19(14-25)18-13-17(7-8-20(18)23-22)29(26,27)24-10-4-3-5-11-24/h6-9,12-14,23H,3-5,10-11H2,1-2H3
InChIKeyGOWWKBOARQCYBO-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.14
Rot. Bonds5

About 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde

2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (PubChem CID 3601736) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
PubChem CID3601736
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESCOc1ccc(-c2[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc3c2C=O)cc1C
InChIInChI=1S/C22H24N2O4S/c1-15-12-16(6-9-21(15)28-2)22-19(14-25)18-13-17(7-8-20(18)23-22)29(26,27)24-10-4-3-5-11-24/h6-9,12-14,23H,3-5,10-11H2,1-2H3
InChIKeyGOWWKBOARQCYBO-UHFFFAOYSA-N
XLogP4.14
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-5-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3752137
2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3842610
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551
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-(5-chloro-2-methoxyphenyl)-5-morpholin-4-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3803877
2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3807724
5-(azepan-1-ylsulfonyl)-2-cyclopentyl-1H-indole-3-carbaldehyde
CID 3755055
2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3617739
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
1-(4-iodo-3-methoxyphenyl)sulfonylpyrrolidine
CID 19132660
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (CID 3601736) is 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is COc1ccc(-c2[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc3c2C=O)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The InChIKey is GOWWKBOARQCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-12-16(6-9-21(15)28-2)22-19(14-25)18-13-17(7-8-20(18)23-22)29(26,27)24-10-4-3-5-11-24/h6-9,12-14,23H,3-5,10-11H2,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde has a molecular weight of 412.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3601736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).