methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate

C26H25N3O4S — CID 26351594

IUPACmethyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc3c(C)c(C)[nH]c23)cc(NC(=O)Cc2ccsc2)c1
InChIInChI=1S/C26H25N3O4S/c1-15-16(2)28-24-21(15)5-4-6-22(24)25(31)27-13-18-9-19(26(32)33-3)12-20(10-18)29-23(30)11-17-7-8-34-14-17/h4-10,12,14,28H,11,13H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyQYBUSCJUYNHVNO-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate

methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate (PubChem CID 26351594) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
PubChem CID26351594
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc3c(C)c(C)[nH]c23)cc(NC(=O)Cc2ccsc2)c1
InChIInChI=1S/C26H25N3O4S/c1-15-16(2)28-24-21(15)5-4-6-22(24)25(31)27-13-18-9-19(26(32)33-3)12-20(10-18)29-23(30)11-17-7-8-34-14-17/h4-10,12,14,28H,11,13H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyQYBUSCJUYNHVNO-UHFFFAOYSA-N
XLogP4.74
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate with MolForge

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Related Compounds

methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 118760392
methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 26278096
methyl 3-[[(3,5-dimethoxybenzoyl)amino]methyl]-5-[(2-phenylacetyl)amino]benzoate
CID 42406364
methyl 3-[(2-methoxybenzoyl)amino]-5-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 42366604
methyl 3-[[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 47013640
N-(3-methoxyphenyl)-2-[(2-thiophen-3-ylacetyl)amino]benzamide
CID 4787980
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
methyl 3-(furan-2-carbonylamino)-5-[[(2-methoxybenzoyl)amino]methyl]benzoate
CID 26332211
methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
CID 25290649
N-[2-[(3-methoxyphenyl)methylcarbamoyl]phenyl]thiophene-3-carboxamide
CID 17464042
N-(5-bromonaphthalen-2-yl)-2,3-dimethyl-1H-indole-7-carboxamide
CID 146022021
methyl 3-[(2-fluorobenzoyl)amino]-5-[(1,2,5-thiadiazole-3-carbonylamino)methyl]benzoate
CID 42356131

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate (CID 26351594) is methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate is COC(=O)c1cc(CNC(=O)c2cccc3c(C)c(C)[nH]c23)cc(NC(=O)Cc2ccsc2)c1.
What is the InChIKey of methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The InChIKey is QYBUSCJUYNHVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-15-16(2)28-24-21(15)5-4-6-22(24)25(31)27-13-18-9-19(26(32)33-3)12-20(10-18)29-23(30)11-17-7-8-34-14-17/h4-10,12,14,28H,11,13H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate has a molecular weight of 475.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate is sourced from PubChem (CID 26351594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).