2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate

C27H35N3O3 — CID 110501276

IUPAC2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
SMILESCCCCn1c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c(C)c2ccccc21
InChIInChI=1S/C27H35N3O3/c1-5-8-17-30-24-12-10-9-11-23(24)20(4)25(30)26(31)28-22-15-13-21(14-16-22)27(32)33-19-18-29(6-2)7-3/h9-16H,5-8,17-19H2,1-4H3,(H,28,31)
InChIKeyYBUPLYKYRQDDEP-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.50
Rot. Bonds11

About 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate

2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate (PubChem CID 110501276) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
PubChem CID110501276
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
SMILESCCCCn1c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c(C)c2ccccc21
InChIInChI=1S/C27H35N3O3/c1-5-8-17-30-24-12-10-9-11-23(24)20(4)25(30)26(31)28-22-15-13-21(14-16-22)27(32)33-19-18-29(6-2)7-3/h9-16H,5-8,17-19H2,1-4H3,(H,28,31)
InChIKeyYBUPLYKYRQDDEP-UHFFFAOYSA-N
XLogP5.50
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
2-(diethylamino)ethyl 4-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzoate
CID 54697692
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
1-butyl-3-methyl-N-(4-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 110501327
1-butyl-3-methyl-N-(4-morpholin-4-ylphenyl)indole-2-carboxamide
CID 110501398
propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501236
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
CID 110501319
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate (CID 110501276) is 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate is CCCCn1c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c(C)c2ccccc21.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
The InChIKey is YBUPLYKYRQDDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-5-8-17-30-24-12-10-9-11-23(24)20(4)25(30)26(31)28-22-15-13-21(14-16-22)27(32)33-19-18-29(6-2)7-3/h9-16H,5-8,17-19H2,1-4H3,(H,28,31).
What are the key properties of 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate has a molecular weight of 449.60 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 110501276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).