1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea

C23H20FN3O2S — CID 165064800

IUPAC1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)N=C(SCc2ccc(F)cc2)C3)c1
InChIInChI=1S/C23H20FN3O2S/c1-29-20-4-2-3-18(12-20)25-23(28)26-19-10-7-16-11-22(27-21(16)13-19)30-14-15-5-8-17(24)9-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,28)
InChIKeyRUDIWILEZKXVAY-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.00
Rot. Bonds5

About 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea

1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea (PubChem CID 165064800) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea
PubChem CID165064800
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)N=C(SCc2ccc(F)cc2)C3)c1
InChIInChI=1S/C23H20FN3O2S/c1-29-20-4-2-3-18(12-20)25-23(28)26-19-10-7-16-11-22(27-21(16)13-19)30-14-15-5-8-17(24)9-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,28)
InChIKeyRUDIWILEZKXVAY-UHFFFAOYSA-N
XLogP6.00
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea (CID 165064800) is 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3c(c2)N=C(SCc2ccc(F)cc2)C3)c1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is RUDIWILEZKXVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-29-20-4-2-3-18(12-20)25-23(28)26-19-10-7-16-11-22(27-21(16)13-19)30-14-15-5-8-17(24)9-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,28).
What are the key properties of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea?
1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 421.50 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 165064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).