methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate

C21H24N2O6 — CID 55758937

IUPACmethyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(C(=O)OC)ccc32)c1C
InChIInChI=1S/C21H24N2O6/c1-12-17(21(26)29-10-9-27-3)13(2)22-18(12)19(24)23-8-7-14-11-15(20(25)28-4)5-6-16(14)23/h5-6,11,22H,7-10H2,1-4H3
InChIKeyASWZZRXWRULCFN-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.42
Rot. Bonds6

About methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55758937) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55758937
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(C(=O)OC)ccc32)c1C
InChIInChI=1S/C21H24N2O6/c1-12-17(21(26)29-10-9-27-3)13(2)22-18(12)19(24)23-8-7-14-11-15(20(25)28-4)5-6-16(14)23/h5-6,11,22H,7-10H2,1-4H3
InChIKeyASWZZRXWRULCFN-UHFFFAOYSA-N
XLogP2.42
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 55661138
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
2-methoxyethyl 5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55718683
2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55880783
2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51087463
2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46479088
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 55719173
methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55579499
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
methyl 1-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55514688

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate (CID 55758937) is methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(C(=O)OC)ccc32)c1C.
What is the InChIKey of methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is ASWZZRXWRULCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-12-17(21(26)29-10-9-27-3)13(2)22-18(12)19(24)23-8-7-14-11-15(20(25)28-4)5-6-16(14)23/h5-6,11,22H,7-10H2,1-4H3.
What are the key properties of methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55758937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).