1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde

C20H22N2O3S — CID 175971261

IUPAC1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde
SMILESCCN(CC)c1ccc2c(c1)c(C=O)cn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-3-21(4-2)18-10-11-20-19(12-18)17(14-23)13-22(20)26(24,25)15-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3
InChIKeyYEZFUSLYQUAVHO-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds7

About 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde

1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde (PubChem CID 175971261) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde
PubChem CID175971261
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde
SMILESCCN(CC)c1ccc2c(c1)c(C=O)cn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-3-21(4-2)18-10-11-20-19(12-18)17(14-23)13-22(20)26(24,25)15-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3
InChIKeyYEZFUSLYQUAVHO-UHFFFAOYSA-N
XLogP3.68
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde?
The IUPAC name of 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde (CID 175971261) is 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde.
What is the SMILES notation for 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde?
The canonical SMILES for 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde is CCN(CC)c1ccc2c(c1)c(C=O)cn2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde?
The InChIKey is YEZFUSLYQUAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-21(4-2)18-10-11-20-19(12-18)17(14-23)13-22(20)26(24,25)15-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde?
1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde has a molecular weight of 370.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-5-(diethylamino)indole-3-carbaldehyde is sourced from PubChem (CID 175971261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).