methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate

C58H60N2O7 — CID 160867637

IUPACmethyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc(NCc2ccccc2)c(CC(=O)OC(C)(C)C)c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CC(=O)N2Cc1ccccc1
InChIInChI=1S/C31H35NO4.C27H25NO3/c1-31(2,3)36-29(33)19-26-17-22(10-15-28(26)32-20-21-8-6-5-7-9-21)16-25-14-13-24(23-11-12-23)18-27(25)30(34)35-4;1-31-27(30)24-15-21(20-8-9-20)10-11-22(24)13-19-7-12-25-23(14-19)16-26(29)28(25)17-18-5-3-2-4-6-18/h5-10,13-15,17-18,23,32H,11-12,16,19-20H2,1-4H3;2-7,10-12,14-15,20H,8-9,13,16-17H2,1H3
InChIKeySLIIWQNWDFSQOP-UHFFFAOYSA-N
MW897.12 g/mol
LogP11.47
Rot. Bonds15

About methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate

methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate (PubChem CID 160867637) has the molecular formula C58H60N2O7 and a molecular weight of 897.12 g/mol. Its IUPAC name is methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate
PubChem CID160867637
Molecular FormulaC58H60N2O7
Molecular Weight897.12 g/mol
Exact Mass896.44
IUPAC Namemethyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc(NCc2ccccc2)c(CC(=O)OC(C)(C)C)c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CC(=O)N2Cc1ccccc1
InChIInChI=1S/C31H35NO4.C27H25NO3/c1-31(2,3)36-29(33)19-26-17-22(10-15-28(26)32-20-21-8-6-5-7-9-21)16-25-14-13-24(23-11-12-23)18-27(25)30(34)35-4;1-31-27(30)24-15-21(20-8-9-20)10-11-22(24)13-19-7-12-25-23(14-19)16-26(29)28(25)17-18-5-3-2-4-6-18/h5-10,13-15,17-18,23,32H,11-12,16,19-20H2,1-4H3;2-7,10-12,14-15,20H,8-9,13,16-17H2,1H3
InChIKeySLIIWQNWDFSQOP-UHFFFAOYSA-N
XLogP11.47
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
The IUPAC name of methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate (CID 160867637) is methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate.
What is the SMILES notation for methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
The canonical SMILES for methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc(NCc2ccccc2)c(CC(=O)OC(C)(C)C)c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CC(=O)N2Cc1ccccc1.
What is the InChIKey of methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
The InChIKey is SLIIWQNWDFSQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4.C27H25NO3/c1-31(2,3)36-29(33)19-26-17-22(10-15-28(26)32-20-21-8-6-5-7-9-21)16-25-14-13-24(23-11-12-23)18-27(25)30(34)35-4;1-31-27(30)24-15-21(20-8-9-20)10-11-22(24)13-19-7-12-25-23(14-19)16-26(29)28(25)17-18-5-3-2-4-6-18/h5-10,13-15,17-18,23,32H,11-12,16,19-20H2,1-4H3;2-7,10-12,14-15,20H,8-9,13,16-17H2,1H3.
What are the key properties of methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate has a molecular weight of 897.12 g/mol, XLogP of 11.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(benzylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]-5-cyclopropylbenzoate;methyl 2-[(1-benzyl-2-oxo-3H-indol-5-yl)methyl]-5-cyclopropylbenzoate is sourced from PubChem (CID 160867637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).