4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline

C21H27N3O3S — CID 10250472

IUPAC4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline
SMILESCCN(CC)CCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(OC)cc12
InChIInChI=1S/C21H27N3O3S/c1-4-23(5-2)13-12-16-15-24(21-11-8-18(27-3)14-20(16)21)28(25,26)19-9-6-17(22)7-10-19/h6-11,14-15H,4-5,12-13,22H2,1-3H3
InChIKeyBOWVPYNJPNKYGY-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.35
Rot. Bonds8

About 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline

4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline (PubChem CID 10250472) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline
PubChem CID10250472
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline
SMILESCCN(CC)CCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(OC)cc12
InChIInChI=1S/C21H27N3O3S/c1-4-23(5-2)13-12-16-15-24(21-11-8-18(27-3)14-20(16)21)28(25,26)19-9-6-17(22)7-10-19/h6-11,14-15H,4-5,12-13,22H2,1-3H3
InChIKeyBOWVPYNJPNKYGY-UHFFFAOYSA-N
XLogP3.35
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline (CID 10250472) is 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline is CCN(CC)CCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(OC)cc12.
What is the InChIKey of 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline?
The InChIKey is BOWVPYNJPNKYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-23(5-2)13-12-16-15-24(21-11-8-18(27-3)14-20(16)21)28(25,26)19-9-6-17(22)7-10-19/h6-11,14-15H,4-5,12-13,22H2,1-3H3.
What are the key properties of 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline?
4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline has a molecular weight of 401.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(diethylamino)ethyl]-5-methoxyindol-1-yl]sulfonylaniline is sourced from PubChem (CID 10250472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).