N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide

C24H22Cl2N2O3S — CID 123744148

IUPACN-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCCS(=O)(=O)C1C=CC(CC(=O)Nc2cc(Cl)c(-c3cccc4[nH]ccc34)c(Cl)c2)=CC1
InChIInChI=1S/C24H22Cl2N2O3S/c1-2-32(30,31)17-8-6-15(7-9-17)12-23(29)28-16-13-20(25)24(21(26)14-16)19-4-3-5-22-18(19)10-11-27-22/h3-8,10-11,13-14,17,27H,2,9,12H2,1H3,(H,28,29)
InChIKeyYMAVFQOPFBBBOQ-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.16
Rot. Bonds6

About N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide

N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 123744148) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID123744148
Molecular FormulaC24H22Cl2N2O3S
Molecular Weight489.42 g/mol
Exact Mass488.07
IUPAC NameN-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCCS(=O)(=O)C1C=CC(CC(=O)Nc2cc(Cl)c(-c3cccc4[nH]ccc34)c(Cl)c2)=CC1
InChIInChI=1S/C24H22Cl2N2O3S/c1-2-32(30,31)17-8-6-15(7-9-17)12-23(29)28-16-13-20(25)24(21(26)14-16)19-4-3-5-22-18(19)10-11-27-22/h3-8,10-11,13-14,17,27H,2,9,12H2,1H3,(H,28,29)
InChIKeyYMAVFQOPFBBBOQ-UHFFFAOYSA-N
XLogP6.16
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide (CID 123744148) is N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide is CCS(=O)(=O)C1C=CC(CC(=O)Nc2cc(Cl)c(-c3cccc4[nH]ccc34)c(Cl)c2)=CC1.
What is the InChIKey of N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is YMAVFQOPFBBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-2-32(30,31)17-8-6-15(7-9-17)12-23(29)28-16-13-20(25)24(21(26)14-16)19-4-3-5-22-18(19)10-11-27-22/h3-8,10-11,13-14,17,27H,2,9,12H2,1H3,(H,28,29).
What are the key properties of N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide?
N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 489.42 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(1H-indol-4-yl)phenyl]-2-(4-ethylsulfonylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 123744148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).