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

C20H20N2O3S — CID 3842610

IUPAC2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESCc1ccc(-c2[nH]c3ccc(S(=O)(=O)N4CCCC4)cc3c2C=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-4-6-15(7-5-14)20-18(13-23)17-12-16(8-9-19(17)21-20)26(24,25)22-10-2-3-11-22/h4-9,12-13,21H,2-3,10-11H2,1H3
InChIKeyQIAOYWONQHEOJM-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.74
Rot. Bonds4

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

2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (PubChem CID 3842610) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
PubChem CID3842610
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESCc1ccc(-c2[nH]c3ccc(S(=O)(=O)N4CCCC4)cc3c2C=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-4-6-15(7-5-14)20-18(13-23)17-12-16(8-9-19(17)21-20)26(24,25)22-10-2-3-11-22/h4-9,12-13,21H,2-3,10-11H2,1H3
InChIKeyQIAOYWONQHEOJM-UHFFFAOYSA-N
XLogP3.74
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.74
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

2-phenyl-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 4683666
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551
2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3601736
5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde
CID 3765830
2-(2-methoxy-5-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3752137
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
2-(4-methylphenyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
CID 3799068
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-(2-methyl-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)ethanamine
CID 4260015

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (CID 3842610) is 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is Cc1ccc(-c2[nH]c3ccc(S(=O)(=O)N4CCCC4)cc3c2C=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The InChIKey is QIAOYWONQHEOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-4-6-15(7-5-14)20-18(13-23)17-12-16(8-9-19(17)21-20)26(24,25)22-10-2-3-11-22/h4-9,12-13,21H,2-3,10-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde has a molecular weight of 368.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3842610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).