1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea

C25H23N3O2S — CID 164963998

IUPAC1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N=C(SCc2ccc(C)cc2)C3)c1
InChIInChI=1S/C25H23N3O2S/c1-16-6-8-18(9-7-16)15-31-24-13-20-10-11-22(14-23(20)28-24)27-25(30)26-21-5-3-4-19(12-21)17(2)29/h3-12,14H,13,15H2,1-2H3,(H2,26,27,30)
InChIKeyCWDSQRWDWCFXNO-UHFFFAOYSA-N
MW429.55 g/mol
LogP6.36
Rot. Bonds5

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

1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea (PubChem CID 164963998) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea
PubChem CID164963998
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N=C(SCc2ccc(C)cc2)C3)c1
InChIInChI=1S/C25H23N3O2S/c1-16-6-8-18(9-7-16)15-31-24-13-20-10-11-22(14-23(20)28-24)27-25(30)26-21-5-3-4-19(12-21)17(2)29/h3-12,14H,13,15H2,1-2H3,(H2,26,27,30)
InChIKeyCWDSQRWDWCFXNO-UHFFFAOYSA-N
XLogP6.36
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea (CID 164963998) is 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea is CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N=C(SCc2ccc(C)cc2)C3)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea?
The InChIKey is CWDSQRWDWCFXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16-6-8-18(9-7-16)15-31-24-13-20-10-11-22(14-23(20)28-24)27-25(30)26-21-5-3-4-19(12-21)17(2)29/h3-12,14H,13,15H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea?
1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea has a molecular weight of 429.55 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[2-[(4-methylphenyl)methylsulfanyl]-3H-indol-6-yl]urea is sourced from PubChem (CID 164963998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).