1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea

C27H22FN3OS — CID 53049817

IUPAC1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)Nc1ccc(F)cc1
InChIInChI=1S/C27H22FN3OS/c28-20-12-14-21(15-13-20)30-27(32)29-17-23-22-9-4-5-10-24(22)31(18-19-7-2-1-3-8-19)26(23)25-11-6-16-33-25/h1-16H,17-18H2,(H2,29,30,32)
InChIKeyATLHPGRCMDUFMO-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.88
Rot. Bonds6

About 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 53049817) has the molecular formula C27H22FN3OS and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
PubChem CID53049817
Molecular FormulaC27H22FN3OS
Molecular Weight455.56 g/mol
Exact Mass455.15
IUPAC Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)Nc1ccc(F)cc1
InChIInChI=1S/C27H22FN3OS/c28-20-12-14-21(15-13-20)30-27(32)29-17-23-22-9-4-5-10-24(22)31(18-19-7-2-1-3-8-19)26(23)25-11-6-16-33-25/h1-16H,17-18H2,(H2,29,30,32)
InChIKeyATLHPGRCMDUFMO-UHFFFAOYSA-N
XLogP6.88
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 53049834
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
CID 71843816
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53049783
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-methylphenyl)urea
CID 71843856
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 53049786
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049775
ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
CID 71843825
methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 71843928

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea (CID 53049817) is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea is O=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea?
The InChIKey is ATLHPGRCMDUFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3OS/c28-20-12-14-21(15-13-20)30-27(32)29-17-23-22-9-4-5-10-24(22)31(18-19-7-2-1-3-8-19)26(23)25-11-6-16-33-25/h1-16H,17-18H2,(H2,29,30,32).
What are the key properties of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea?
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 455.56 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 53049817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).