3-[(1-methylindole-2-carbonyl)amino]propyl benzoate

C20H20N2O3 — CID 167310083

IUPAC3-[(1-methylindole-2-carbonyl)amino]propyl benzoate
SMILESCn1c(C(=O)NCCCOC(=O)c2ccccc2)cc2ccccc21
InChIInChI=1S/C20H20N2O3/c1-22-17-11-6-5-10-16(17)14-18(22)19(23)21-12-7-13-25-20(24)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,23)
InChIKeyZEMJTRLLFBTXNJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.16
Rot. Bonds6

About 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate

3-[(1-methylindole-2-carbonyl)amino]propyl benzoate (PubChem CID 167310083) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate.

Molecular Properties

Compound Name3-[(1-methylindole-2-carbonyl)amino]propyl benzoate
PubChem CID167310083
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[(1-methylindole-2-carbonyl)amino]propyl benzoate
SMILESCn1c(C(=O)NCCCOC(=O)c2ccccc2)cc2ccccc21
InChIInChI=1S/C20H20N2O3/c1-22-17-11-6-5-10-16(17)14-18(22)19(23)21-12-7-13-25-20(24)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,23)
InChIKeyZEMJTRLLFBTXNJ-UHFFFAOYSA-N
XLogP3.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methylindole-2-carbonyl)amino]propyl butanoate
CID 167310044
N-[3-(dimethylamino)propyl]-1-methylindole-2-carboxamide
CID 110468895
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylindole-2-carboxamide
CID 29130862
N-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]-1-methylindole-2-carboxamide
CID 39314062
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
N-[2-(3-methoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 113207074
N-[3-(2-hydroxyethoxy)propyl]-1-methyl-5-(trifluoromethyl)indole-2-carboxamide
CID 110024013
N'-(4-ethylbenzoyl)-1-methylindole-2-carbohydrazide
CID 55876077
N-[2-(4-fluorophenyl)sulfonylethyl]-1-methylindole-2-carboxamide
CID 71708611
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
N-[(1-hydroxycyclobutyl)methyl]-1-methylindole-2-carboxamide
CID 111445687

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate?
The IUPAC name of 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate (CID 167310083) is 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate.
What is the SMILES notation for 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate?
The canonical SMILES for 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate is Cn1c(C(=O)NCCCOC(=O)c2ccccc2)cc2ccccc21.
What is the InChIKey of 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate?
The InChIKey is ZEMJTRLLFBTXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22-17-11-6-5-10-16(17)14-18(22)19(23)21-12-7-13-25-20(24)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,23).
What are the key properties of 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate?
3-[(1-methylindole-2-carbonyl)amino]propyl benzoate has a molecular weight of 336.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylindole-2-carbonyl)amino]propyl benzoate is sourced from PubChem (CID 167310083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).