methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate

C18H15N3O4 — CID 30455774

IUPACmethyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15N3O4/c1-25-18(24)12-8-6-11(7-9-12)16(22)20-21-17(23)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)(H,21,23)
InChIKeyHBLXDSXCXZQCCM-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.03
Rot. Bonds3

About methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate

methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate (PubChem CID 30455774) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
PubChem CID30455774
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15N3O4/c1-25-18(24)12-8-6-11(7-9-12)16(22)20-21-17(23)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)(H,21,23)
InChIKeyHBLXDSXCXZQCCM-UHFFFAOYSA-N
XLogP2.03
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]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

methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892
4-[4-[(1H-indole-3-carbonylamino)carbamoyl]phenoxy]benzamide
CID 56545246
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492809
N'-(3-chloro-4,5-dimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455952
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9066538
methyl 4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzoate
CID 27693462
propan-2-yl 4-(1H-indole-3-carbonylamino)benzoate
CID 39964134
methyl 5-(1H-indole-3-carbonyl)pyridine-2-carboxylate
CID 139570456
4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39950270

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate (CID 30455774) is methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate?
The InChIKey is HBLXDSXCXZQCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-18(24)12-8-6-11(7-9-12)16(22)20-21-17(23)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate?
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate has a molecular weight of 337.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate is sourced from PubChem (CID 30455774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).