methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate

C32H42F3N3O7 — CID 54410965

IUPACmethyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate
SMILESCOC(=O)CCCN1CCc2cc(C[C@@H](C)N(CCOc3ccccc3OCC(F)(F)F)C(=O)OC(C)(C)C)cc(C(N)=O)c21
InChIInChI=1S/C32H42F3N3O7/c1-21(17-22-18-23-12-14-37(13-8-11-27(39)42-5)28(23)24(19-22)29(36)40)38(30(41)45-31(2,3)4)15-16-43-25-9-6-7-10-26(25)44-20-32(33,34)35/h6-7,9-10,18-19,21H,8,11-17,20H2,1-5H3,(H2,36,40)/t21-/m1/s1
InChIKeyVUCRHPJVFSMORO-OAQYLSRUSA-N
MW637.70 g/mol
LogP5.29
Rot. Bonds14

About methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate

methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 54410965) has the molecular formula C32H42F3N3O7 and a molecular weight of 637.70 g/mol. Its IUPAC name is methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate
PubChem CID54410965
Molecular FormulaC32H42F3N3O7
Molecular Weight637.70 g/mol
Exact Mass637.30
IUPAC Namemethyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate
SMILESCOC(=O)CCCN1CCc2cc(C[C@@H](C)N(CCOc3ccccc3OCC(F)(F)F)C(=O)OC(C)(C)C)cc(C(N)=O)c21
InChIInChI=1S/C32H42F3N3O7/c1-21(17-22-18-23-12-14-37(13-8-11-27(39)42-5)28(23)24(19-22)29(36)40)38(30(41)45-31(2,3)4)15-16-43-25-9-6-7-10-26(25)44-20-32(33,34)35/h6-7,9-10,18-19,21H,8,11-17,20H2,1-5H3,(H2,36,40)/t21-/m1/s1
InChIKeyVUCRHPJVFSMORO-OAQYLSRUSA-N
XLogP5.29
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate with MolForge

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Related Compounds

methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate
CID 56645783
ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate
CID 139672097
ethyl 4-[7-(dimethylcarbamoyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate
CID 139672113
1-propyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide
CID 135268001
1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine
CID 144676184
1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
CID 139672128
tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
CID 132555772
5-[2-[2-(2-ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123322716
5-[2-[2-(4-ethyl-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123576734
3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate
CID 134577437
1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
CID 139672081
5-[2-[2-(2,6-dimethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123204312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate?
The IUPAC name of methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate (CID 54410965) is methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate?
The canonical SMILES for methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate is COC(=O)CCCN1CCc2cc(C[C@@H](C)N(CCOc3ccccc3OCC(F)(F)F)C(=O)OC(C)(C)C)cc(C(N)=O)c21.
What is the InChIKey of methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate?
The InChIKey is VUCRHPJVFSMORO-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H42F3N3O7/c1-21(17-22-18-23-12-14-37(13-8-11-27(39)42-5)28(23)24(19-22)29(36)40)38(30(41)45-31(2,3)4)15-16-43-25-9-6-7-10-26(25)44-20-32(33,34)35/h6-7,9-10,18-19,21H,8,11-17,20H2,1-5H3,(H2,36,40)/t21-/m1/s1.
What are the key properties of methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate?
methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 637.70 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 54410965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).