1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea

C28H24ClN3OS — CID 53049813

IUPAC1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H24ClN3OS/c1-19-23(29)12-7-13-24(19)31-28(33)30-17-22-21-11-5-6-14-25(21)32(18-20-9-3-2-4-10-20)27(22)26-15-8-16-34-26/h2-16H,17-18H2,1H3,(H2,30,31,33)
InChIKeyUYXGBIIUHSGCLI-UHFFFAOYSA-N
MW486.04 g/mol
LogP7.70
Rot. Bonds6

About 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea (PubChem CID 53049813) has the molecular formula C28H24ClN3OS and a molecular weight of 486.04 g/mol. Its IUPAC name is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
PubChem CID53049813
Molecular FormulaC28H24ClN3OS
Molecular Weight486.04 g/mol
Exact Mass485.13
IUPAC Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H24ClN3OS/c1-19-23(29)12-7-13-24(19)31-28(33)30-17-22-21-11-5-6-14-25(21)32(18-20-9-3-2-4-10-20)27(22)26-15-8-16-34-26/h2-16H,17-18H2,1H3,(H2,30,31,33)
InChIKeyUYXGBIIUHSGCLI-UHFFFAOYSA-N
XLogP7.70
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 57.70
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

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 53049834
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
CID 71843816
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53043879
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049775
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-methylphenyl)urea
CID 71843856
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843915
methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 71843928
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53049783

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea (CID 53049813) is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea is Cc1c(Cl)cccc1NC(=O)NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is UYXGBIIUHSGCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3OS/c1-19-23(29)12-7-13-24(19)31-28(33)30-17-22-21-11-5-6-14-25(21)32(18-20-9-3-2-4-10-20)27(22)26-15-8-16-34-26/h2-16H,17-18H2,1H3,(H2,30,31,33).
What are the key properties of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea?
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 486.04 g/mol, XLogP of 7.70, 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-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 53049813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).