tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate

C26H26N2O5 — CID 11453631

IUPACtert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2CC(=O)C=CN2C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O5/c1-26(2,3)33-25(31)28-16-21(20-11-7-8-12-22(20)28)23-15-19(29)13-14-27(23)24(30)32-17-18-9-5-4-6-10-18/h4-14,16,23H,15,17H2,1-3H3
InChIKeyHLLLSRBJNZQUOB-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.59
Rot. Bonds3

About tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate

tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate (PubChem CID 11453631) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate
PubChem CID11453631
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Nametert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2CC(=O)C=CN2C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O5/c1-26(2,3)33-25(31)28-16-21(20-11-7-8-12-22(20)28)23-15-19(29)13-14-27(23)24(30)32-17-18-9-5-4-6-10-18/h4-14,16,23H,15,17H2,1-3H3
InChIKeyHLLLSRBJNZQUOB-UHFFFAOYSA-N
XLogP5.59
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate with MolForge

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Related Compounds

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
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
CID 25139429
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 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 141152597
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate (CID 11453631) is tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C2CC(=O)C=CN2C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate?
The InChIKey is HLLLSRBJNZQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(2,3)33-25(31)28-16-21(20-11-7-8-12-22(20)28)23-15-19(29)13-14-27(23)24(30)32-17-18-9-5-4-6-10-18/h4-14,16,23H,15,17H2,1-3H3.
What are the key properties of tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate?
tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate is sourced from PubChem (CID 11453631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).