1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate

C35H34N2O5 — CID 166446080

IUPAC1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)C1C(N=C(c2ccccc2)c2ccccc2)c2cc(OCc3ccccc3)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H34N2O5/c1-35(2,3)42-34(39)37-29-21-20-27(41-23-24-14-8-5-9-15-24)22-28(29)31(32(37)33(38)40-4)36-30(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-22,31-32H,23H2,1-4H3
InChIKeyWANVXTMCBJCGJH-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.14
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate (PubChem CID 166446080) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
PubChem CID166446080
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Name1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)C1C(N=C(c2ccccc2)c2ccccc2)c2cc(OCc3ccccc3)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H34N2O5/c1-35(2,3)42-34(39)37-29-21-20-27(41-23-24-14-8-5-9-15-24)22-28(29)31(32(37)33(38)40-4)36-30(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-22,31-32H,23H2,1-4H3
InChIKeyWANVXTMCBJCGJH-UHFFFAOYSA-N
XLogP7.14
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate with MolForge

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Related Compounds

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CID 22888481
tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
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CID 11734468
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
CID 153276556
CID 153276556
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate (CID 166446080) is 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate is COC(=O)C1C(N=C(c2ccccc2)c2ccccc2)c2cc(OCc3ccccc3)ccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
The InChIKey is WANVXTMCBJCGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-35(2,3)42-34(39)37-29-21-20-27(41-23-24-14-8-5-9-15-24)22-28(29)31(32(37)33(38)40-4)36-30(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-22,31-32H,23H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate has a molecular weight of 562.67 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate is sourced from PubChem (CID 166446080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).