methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate

C25H28N2O6 — CID 10813513

IUPACmethyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)26-20(22(28)32-16-17-10-6-5-7-11-17)14-18-15-27(24(30)31-4)21-13-9-8-12-19(18)21/h5-13,15,20H,14,16H2,1-4H3,(H,26,29)/t20-/m1/s1
InChIKeyKSBDMJIAAUYECY-HXUWFJFHSA-N
MW452.51 g/mol
LogP4.43
Rot. Bonds6

About methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate

methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate (PubChem CID 10813513) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
PubChem CID10813513
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Namemethyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)26-20(22(28)32-16-17-10-6-5-7-11-17)14-18-15-27(24(30)31-4)21-13-9-8-12-19(18)21/h5-13,15,20H,14,16H2,1-4H3,(H,26,29)/t20-/m1/s1
InChIKeyKSBDMJIAAUYECY-HXUWFJFHSA-N
XLogP4.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
CID 71567175
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate?
The IUPAC name of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate (CID 10813513) is methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate is COC(=O)n1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate?
The InChIKey is KSBDMJIAAUYECY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)26-20(22(28)32-16-17-10-6-5-7-11-17)14-18-15-27(24(30)31-4)21-13-9-8-12-19(18)21/h5-13,15,20H,14,16H2,1-4H3,(H,26,29)/t20-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate?
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate is sourced from PubChem (CID 10813513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).