1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea

C20H20N4OS — CID 18582332

IUPAC1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea
SMILESCn1cc(NC(=O)NCCSc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C20H20N4OS/c1-24-13-17(14-6-3-5-9-18(14)24)23-20(25)21-10-11-26-19-12-22-16-8-4-2-7-15(16)19/h2-9,12-13,22H,10-11H2,1H3,(H2,21,23,25)
InChIKeyVNDIQZUHTWYUJO-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.57
Rot. Bonds5

About 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea

1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea (PubChem CID 18582332) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea
PubChem CID18582332
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea
SMILESCn1cc(NC(=O)NCCSc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C20H20N4OS/c1-24-13-17(14-6-3-5-9-18(14)24)23-20(25)21-10-11-26-19-12-22-16-8-4-2-7-15(16)19/h2-9,12-13,22H,10-11H2,1H3,(H2,21,23,25)
InChIKeyVNDIQZUHTWYUJO-UHFFFAOYSA-N
XLogP4.57
TPSA61.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea?
The IUPAC name of 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea (CID 18582332) is 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea.
What is the SMILES notation for 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea?
The canonical SMILES for 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea is Cn1cc(NC(=O)NCCSc2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea?
The InChIKey is VNDIQZUHTWYUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-24-13-17(14-6-3-5-9-18(14)24)23-20(25)21-10-11-26-19-12-22-16-8-4-2-7-15(16)19/h2-9,12-13,22H,10-11H2,1H3,(H2,21,23,25).
What are the key properties of 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea?
1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea has a molecular weight of 364.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea is sourced from PubChem (CID 18582332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).