ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate

C27H27N3O3 — CID 18832865

IUPACethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCCc1c(-c2ccccn2)[nH]c2ccc(C)cc12
InChIInChI=1S/C27H27N3O3/c1-3-33-27(32)20-9-4-5-11-22(20)29-25(31)13-8-10-19-21-17-18(2)14-15-23(21)30-26(19)24-12-6-7-16-28-24/h4-7,9,11-12,14-17,30H,3,8,10,13H2,1-2H3,(H,29,31)
InChIKeyVKFDCSGTYRRIBQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.68
Rot. Bonds8

About ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate

ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (PubChem CID 18832865) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
PubChem CID18832865
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Nameethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCCc1c(-c2ccccn2)[nH]c2ccc(C)cc12
InChIInChI=1S/C27H27N3O3/c1-3-33-27(32)20-9-4-5-11-22(20)29-25(31)13-8-10-19-21-17-18(2)14-15-23(21)30-26(19)24-12-6-7-16-28-24/h4-7,9,11-12,14-17,30H,3,8,10,13H2,1-2H3,(H,29,31)
InChIKeyVKFDCSGTYRRIBQ-UHFFFAOYSA-N
XLogP5.68
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate with MolForge

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Related Compounds

ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
CID 18833262
N-(2,3-dimethylphenyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832695
4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-pyridin-4-ylbutanamide
CID 18832718
N-(3-methyl-2-pyridinyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832689
N-(3-acetylphenyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832735
N-(4-chlorophenyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832794
N-hexadecyl-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832762
N-(2-methoxyethyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832681
4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-prop-2-enylbutanamide
CID 18832745
N-(2,3-dimethylphenyl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18827424
N'-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoyl]-2-nitrobenzohydrazide
CID 18832813
N,N-bis(2-methoxyethyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (CID 18832865) is ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCCc1c(-c2ccccn2)[nH]c2ccc(C)cc12.
What is the InChIKey of ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
The InChIKey is VKFDCSGTYRRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-33-27(32)20-9-4-5-11-22(20)29-25(31)13-8-10-19-21-17-18(2)14-15-23(21)30-26(19)24-12-6-7-16-28-24/h4-7,9,11-12,14-17,30H,3,8,10,13H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate has a molecular weight of 441.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 18832865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).