tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate

C23H24N2O4 — CID 121278112

IUPACtert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c2O1
InChIInChI=1S/C23H24N2O4/c1-14-12-20(26)24-18-10-7-9-16(21(18)28-14)17-13-25(22(27)29-23(2,3)4)19-11-6-5-8-15(17)19/h5-11,13-14H,12H2,1-4H3,(H,24,26)/t14-/m1/s1
InChIKeyAMEWNPKRMABAAH-CQSZACIVSA-N
MW392.46 g/mol
LogP5.20
Rot. Bonds1

About tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate

tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate (PubChem CID 121278112) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate
PubChem CID121278112
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c2O1
InChIInChI=1S/C23H24N2O4/c1-14-12-20(26)24-18-10-7-9-16(21(18)28-14)17-13-25(22(27)29-23(2,3)4)19-11-6-5-8-15(17)19/h5-11,13-14H,12H2,1-4H3,(H,24,26)/t14-/m1/s1
InChIKeyAMEWNPKRMABAAH-CQSZACIVSA-N
XLogP5.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate with MolForge

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Related Compounds

N-(2-ethoxybenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 4429356
tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate
CID 90670109
N-(2-ethoxybenzyl)-4-(1-methyl-1H-indol-3-yl)butanamide
CID 3606616
N-(1-methylindol-5-yl)-2-(2-methylphenoxy)acetamide
CID 155518161
Tert-butyl 3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
CID 164616980
N-(2-ethoxybenzyl)-3-(1-ethyl-1H-indol-3-yl)propanamide
CID 6625848
N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide
CID 164610043
(S)-N-((S)-5-((1-(2-Cyanophenyl)-1H-indol-4-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide
CID 73055138
US10206931, Example 200
CID 121271808
(2R)-9-(1,3-dimethylindol-2-
CID 121277958
US10206931, Example 155
CID 121277985
(2R)-9-(6-chloro-1-methyl-
CID 121277986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate (CID 121278112) is tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate is C[C@@H]1CC(=O)Nc2cccc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c2O1.
What is the InChIKey of tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate?
The InChIKey is AMEWNPKRMABAAH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14-12-20(26)24-18-10-7-9-16(21(18)28-14)17-13-25(22(27)29-23(2,3)4)19-11-6-5-8-15(17)19/h5-11,13-14H,12H2,1-4H3,(H,24,26)/t14-/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate?
tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-9-yl]indole-1-carboxylate is sourced from PubChem (CID 121278112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).