ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate

C25H33N3O5 — CID 140743523

IUPACethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]1
InChIInChI=1S/C25H33N3O5/c1-7-32-23(30)20-14-16-10-8-9-11-19(16)28(20)22(29)18-13-12-17(26-18)21(15(2)3)27-24(31)33-25(4,5)6/h8-13,15,20-21,26H,7,14H2,1-6H3,(H,27,31)/t20-,21-/m0/s1
InChIKeyHGQDDNHXYODIAU-SFTDATJTSA-N
MW455.56 g/mol
LogP4.37
Rot. Bonds6

About ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate

ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 140743523) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate
PubChem CID140743523
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nameethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]1
InChIInChI=1S/C25H33N3O5/c1-7-32-23(30)20-14-16-10-8-9-11-19(16)28(20)22(29)18-13-12-17(26-18)21(15(2)3)27-24(31)33-25(4,5)6/h8-13,15,20-21,26H,7,14H2,1-6H3,(H,27,31)/t20-,21-/m0/s1
InChIKeyHGQDDNHXYODIAU-SFTDATJTSA-N
XLogP4.37
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 131735271
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536
ethyl 1-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate
CID 118953350
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 1-[3-(propanoylamino)benzoyl]-2,3-dihydroindole-2-carboxylate
CID 71856226
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate (CID 140743523) is ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]1.
What is the InChIKey of ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is HGQDDNHXYODIAU-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-7-32-23(30)20-14-16-10-8-9-11-19(16)28(20)22(29)18-13-12-17(26-18)21(15(2)3)27-24(31)33-25(4,5)6/h8-13,15,20-21,26H,7,14H2,1-6H3,(H,27,31)/t20-,21-/m0/s1.
What are the key properties of ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate?
ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 140743523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).