tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate

C21H23N3O6 — CID 122397372

IUPACtert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
SMILESCN1C(=O)[C@](NC(=O)OC(C)(C)C)(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H23N3O6/c1-20(2,3)30-19(26)22-21(29-13-14-8-6-5-7-9-14)16-12-15(24(27)28)10-11-17(16)23(4)18(21)25/h5-12H,13H2,1-4H3,(H,22,26)/t21-/m1/s1
InChIKeyMOGIRGONWLFJAV-OAQYLSRUSA-N
MW413.43 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate

tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate (PubChem CID 122397372) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
PubChem CID122397372
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Nametert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
SMILESCN1C(=O)[C@](NC(=O)OC(C)(C)C)(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H23N3O6/c1-20(2,3)30-19(26)22-21(29-13-14-8-6-5-7-9-14)16-12-15(24(27)28)10-11-17(16)23(4)18(21)25/h5-12H,13H2,1-4H3,(H,22,26)/t21-/m1/s1
InChIKeyMOGIRGONWLFJAV-OAQYLSRUSA-N
XLogP3.47
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360
tert-butyl N-[(3R)-1,5-dimethyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 102127850
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 7479372
9,9,10-trimethyl-2-nitroacridine
CID 53253608
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
CID 139271356
tert-butyl N-[1,5-dimethyl-3-(2-methylphenyl)-2-oxoindol-3-yl]carbamate
CID 134849816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate (CID 122397372) is tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate is CN1C(=O)[C@](NC(=O)OC(C)(C)C)(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate?
The InChIKey is MOGIRGONWLFJAV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-20(2,3)30-19(26)22-21(29-13-14-8-6-5-7-9-14)16-12-15(24(27)28)10-11-17(16)23(4)18(21)25/h5-12H,13H2,1-4H3,(H,22,26)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate?
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate has a molecular weight of 413.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate is sourced from PubChem (CID 122397372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).