3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide

C20H22N2O3S — CID 2156464

IUPAC3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-13-19(15-6-4-5-7-16(15)22-13)26-11-10-21-20(23)14-8-9-17(24-2)18(12-14)25-3/h4-9,12,22H,10-11H2,1-3H3,(H,21,23)
InChIKeyURDNVAMJHRXDDP-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.02
Rot. Bonds7

About 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide

3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide (PubChem CID 2156464) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
PubChem CID2156464
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-13-19(15-6-4-5-7-16(15)22-13)26-11-10-21-20(23)14-8-9-17(24-2)18(12-14)25-3/h4-9,12,22H,10-11H2,1-3H3,(H,21,23)
InChIKeyURDNVAMJHRXDDP-UHFFFAOYSA-N
XLogP4.02
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide (CID 2156464) is 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide is COc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The InChIKey is URDNVAMJHRXDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-19(15-6-4-5-7-16(15)22-13)26-11-10-21-20(23)14-8-9-17(24-2)18(12-14)25-3/h4-9,12,22H,10-11H2,1-3H3,(H,21,23).
What are the key properties of 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide has a molecular weight of 370.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 2156464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).