4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide

C26H26ClN3O5S — CID 54205947

IUPAC4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2OCCCl)ccc1C(C)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C26H26ClN3O5S/c1-16(21-15-29-22-10-8-18(28)14-20(21)22)19-9-7-17(13-24(19)34-2)26(31)30-36(32,33)25-6-4-3-5-23(25)35-12-11-27/h3-10,13-16,29H,11-12,28H2,1-2H3,(H,30,31)
InChIKeyPSMAZIMBXBLRET-UHFFFAOYSA-N
MW528.03 g/mol
LogP4.65
Rot. Bonds9

About 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide

4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide (PubChem CID 54205947) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide
PubChem CID54205947
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Name4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2OCCCl)ccc1C(C)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C26H26ClN3O5S/c1-16(21-15-29-22-10-8-18(28)14-20(21)22)19-9-7-17(13-24(19)34-2)26(31)30-36(32,33)25-6-4-3-5-23(25)35-12-11-27/h3-10,13-16,29H,11-12,28H2,1-2H3,(H,30,31)
InChIKeyPSMAZIMBXBLRET-UHFFFAOYSA-N
XLogP4.65
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide?
The IUPAC name of 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide (CID 54205947) is 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide.
What is the SMILES notation for 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide?
The canonical SMILES for 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2OCCCl)ccc1C(C)c1c[nH]c2ccc(N)cc12.
What is the InChIKey of 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide?
The InChIKey is PSMAZIMBXBLRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-16(21-15-29-22-10-8-18(28)14-20(21)22)19-9-7-17(13-24(19)34-2)26(31)30-36(32,33)25-6-4-3-5-23(25)35-12-11-27/h3-10,13-16,29H,11-12,28H2,1-2H3,(H,30,31).
What are the key properties of 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide?
4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide has a molecular weight of 528.03 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-amino-1H-indol-3-yl)ethyl]-N-[2-(2-chloroethoxy)phenyl]sulfonyl-3-methoxybenzamide is sourced from PubChem (CID 54205947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).