[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

C23H28N2O4 — CID 41120730

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C
InChIInChI=1S/C23H28N2O4/c1-14-11-20(17(4)25(14)9-6-10-28-5)22(26)13-29-23(27)18-7-8-21-19(12-18)15(2)16(3)24-21/h7-8,11-12,24H,6,9-10,13H2,1-5H3
InChIKeyMCUUHDUQJNUZIF-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.28
Rot. Bonds8

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 41120730) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID41120730
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C
InChIInChI=1S/C23H28N2O4/c1-14-11-20(17(4)25(14)9-6-10-28-5)22(26)13-29-23(27)18-7-8-21-19(12-18)15(2)16(3)24-21/h7-8,11-12,24H,6,9-10,13H2,1-5H3
InChIKeyMCUUHDUQJNUZIF-UHFFFAOYSA-N
XLogP4.28
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703986
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261922
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55309593
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103
ethyl 3,5-dichloro-4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 25499024
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617861

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 41120730) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is COCCCn1c(C)cc(C(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is MCUUHDUQJNUZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-11-20(17(4)25(14)9-6-10-28-5)22(26)13-29-23(27)18-7-8-21-19(12-18)15(2)16(3)24-21/h7-8,11-12,24H,6,9-10,13H2,1-5H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 41120730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).