trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate

C26H27NO6 — CID 10575489

IUPACtrans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)[C@]1(C(=O)OCc2ccccc2)C[C@@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H27NO6/c1-25(2,3)33-24(30)27-15-19(18-12-8-9-13-21(18)27)20-14-26(20,22(28)31-4)23(29)32-16-17-10-6-5-7-11-17/h5-13,15,20H,14,16H2,1-4H3/t20-,26+/m1/s1
InChIKeyCNXQADAKJUQYLG-IBVKSMDESA-N
MW449.50 g/mol
LogP4.81
Rot. Bonds5

About trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate

trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate (PubChem CID 10575489) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate
PubChem CID10575489
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nametrans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)[C@]1(C(=O)OCc2ccccc2)C[C@@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H27NO6/c1-25(2,3)33-24(30)27-15-19(18-12-8-9-13-21(18)27)20-14-26(20,22(28)31-4)23(29)32-16-17-10-6-5-7-11-17/h5-13,15,20H,14,16H2,1-4H3/t20-,26+/m1/s1
InChIKeyCNXQADAKJUQYLG-IBVKSMDESA-N
XLogP4.81
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate
CID 11453631
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
CID 131726063
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
CID 25139429
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536

Frequently Asked Questions

What is the IUPAC name of trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate (CID 10575489) is trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate is COC(=O)[C@]1(C(=O)OCc2ccccc2)C[C@@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate?
The InChIKey is CNXQADAKJUQYLG-IBVKSMDESA-N. The full InChI is InChI=1S/C26H27NO6/c1-25(2,3)33-24(30)27-15-19(18-12-8-9-13-21(18)27)20-14-26(20,22(28)31-4)23(29)32-16-17-10-6-5-7-11-17/h5-13,15,20H,14,16H2,1-4H3/t20-,26+/m1/s1.
What are the key properties of trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate?
trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10575489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).