tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

C26H32N2O6 — CID 67873444

IUPACtert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)CN(C(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(Cc1ccccc1)OC
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-20-14-10-9-13-19(20)16-21(28)24(30)27(17-23(29)33-5)22(32-4)15-18-11-7-6-8-12-18/h6-14,21-22H,15-17H2,1-5H3/t21-,22?/m1/s1
InChIKeyJEYATGJQSQLYKD-ZMFCMNQTSA-N
MW468.55 g/mol
LogP3.57
Rot. Bonds7

About tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 67873444) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID67873444
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)CN(C(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(Cc1ccccc1)OC
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-20-14-10-9-13-19(20)16-21(28)24(30)27(17-23(29)33-5)22(32-4)15-18-11-7-6-8-12-18/h6-14,21-22H,15-17H2,1-5H3/t21-,22?/m1/s1
InChIKeyJEYATGJQSQLYKD-ZMFCMNQTSA-N
XLogP3.57
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid
CID 67873962
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 67874643
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-[[(2S)-1-(2-methoxyethyl)-2,3-dihydroindole-2-carbonyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10928722
tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate
CID 69213827
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 10349630
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 67873444) is tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is COC(=O)CN(C(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(Cc1ccccc1)OC.
What is the InChIKey of tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is JEYATGJQSQLYKD-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-20-14-10-9-13-19(20)16-21(28)24(30)27(17-23(29)33-5)22(32-4)15-18-11-7-6-8-12-18/h6-14,21-22H,15-17H2,1-5H3/t21-,22?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 67873444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).