methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate

C29H25N3O3S — CID 53049834

IUPACmethyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2c(-c3cccs3)n(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C29H25N3O3S/c1-35-28(33)21-11-7-12-22(17-21)31-29(34)30-18-24-23-13-5-6-14-25(23)32(19-20-9-3-2-4-10-20)27(24)26-15-8-16-36-26/h2-17H,18-19H2,1H3,(H2,30,31,34)
InChIKeyGHPRIBYVJXKOPJ-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.53
Rot. Bonds7

About methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate

methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate (PubChem CID 53049834) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
PubChem CID53049834
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Namemethyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2c(-c3cccs3)n(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C29H25N3O3S/c1-35-28(33)21-11-7-12-22(17-21)31-29(34)30-18-24-23-13-5-6-14-25(23)32(19-20-9-3-2-4-10-20)27(24)26-15-8-16-36-26/h2-17H,18-19H2,1H3,(H2,30,31,34)
InChIKeyGHPRIBYVJXKOPJ-UHFFFAOYSA-N
XLogP6.53
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
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-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53049783
methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 71843928
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
CID 71843825

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate (CID 53049834) is methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2c(-c3cccs3)n(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
The InChIKey is GHPRIBYVJXKOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-35-28(33)21-11-7-12-22(17-21)31-29(34)30-18-24-23-13-5-6-14-25(23)32(19-20-9-3-2-4-10-20)27(24)26-15-8-16-36-26/h2-17H,18-19H2,1H3,(H2,30,31,34).
What are the key properties of methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate has a molecular weight of 495.60 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 53049834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).