tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H35N3O5 — CID 178134933

IUPACtert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CCCNC=O)c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-23(2,3)31-21(29)19(26-22(30)32-24(4,5)6)14-17-15-27(13-9-12-25-16-28)20-11-8-7-10-18(17)20/h7-8,10-11,15-16,19H,9,12-14H2,1-6H3,(H,25,28)(H,26,30)
InChIKeyWZFPLEDLIXJXAV-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178134933) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID178134933
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CCCNC=O)c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-23(2,3)31-21(29)19(26-22(30)32-24(4,5)6)14-17-15-27(13-9-12-25-16-28)20-11-8-7-10-18(17)20/h7-8,10-11,15-16,19H,9,12-14H2,1-6H3,(H,25,28)(H,26,30)
InChIKeyWZFPLEDLIXJXAV-UHFFFAOYSA-N
XLogP3.55
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11136202
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860
ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 10668806
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
CID 139980529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178134933) is tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1cn(CCCNC=O)c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WZFPLEDLIXJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-23(2,3)31-21(29)19(26-22(30)32-24(4,5)6)14-17-15-27(13-9-12-25-16-28)20-11-8-7-10-18(17)20/h7-8,10-11,15-16,19H,9,12-14H2,1-6H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 445.56 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178134933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).