ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate

C22H33N3O4 — CID 49386125

IUPACethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)CCN(CC1CCCN1CC)C(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIInChI=1S/C22H33N3O4/c1-4-24-12-7-8-16(24)14-25(13-11-19(27)29-5-2)22(28)21-15(3)20-17(23-21)9-6-10-18(20)26/h16,23H,4-14H2,1-3H3
InChIKeyCSAHGKVEVDUFIQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.72
Rot. Bonds8

About ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate

ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate (PubChem CID 49386125) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
PubChem CID49386125
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)CCN(CC1CCCN1CC)C(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIInChI=1S/C22H33N3O4/c1-4-24-12-7-8-16(24)14-25(13-11-19(27)29-5-2)22(28)21-15(3)20-17(23-21)9-6-10-18(20)26/h16,23H,4-14H2,1-3H3
InChIKeyCSAHGKVEVDUFIQ-UHFFFAOYSA-N
XLogP2.72
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

ethyl 3-[(2-chloropyridine-4-carbonyl)-[(1-ethylpyrrolidin-2-yl)methyl]amino]propanoate
CID 60607073
2-[ethyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]acetic acid
CID 119206034
ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate
CID 56580528
2-[2-methoxyethyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]acetic acid
CID 119189193
methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
CID 94824119
1-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55978719
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078074
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078088
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323120
ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate
CID 82770373
2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134006212
3-methyl-2-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 24671510

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate (CID 49386125) is ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate is CCOC(=O)CCN(CC1CCCN1CC)C(=O)c1[nH]c2c(c1C)C(=O)CCC2.
What is the InChIKey of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The InChIKey is CSAHGKVEVDUFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-4-24-12-7-8-16(24)14-25(13-11-19(27)29-5-2)22(28)21-15(3)20-17(23-21)9-6-10-18(20)26/h16,23H,4-14H2,1-3H3.
What are the key properties of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate has a molecular weight of 403.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 49386125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).