tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate

C28H28N4O5 — CID 91055781

IUPACtert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
SMILESCN(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H28N4O5/c1-28(2,3)37-27(34)31(4)17-18-10-12-20(13-11-18)29-25(19-8-6-5-7-9-19)24-22-16-21(32(35)36)14-15-23(22)30-26(24)33/h5-16,24H,17H2,1-4H3,(H,30,33)/b29-25+
InChIKeyNKXZYOUBKBCBLL-XLVZBRSZSA-N
MW500.56 g/mol
LogP5.82
Rot. Bonds6

About tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate (PubChem CID 91055781) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
PubChem CID91055781
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Nametert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
SMILESCN(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H28N4O5/c1-28(2,3)37-27(34)31(4)17-18-10-12-20(13-11-18)29-25(19-8-6-5-7-9-19)24-22-16-21(32(35)36)14-15-23(22)30-26(24)33/h5-16,24H,17H2,1-4H3,(H,30,33)/b29-25+
InChIKeyNKXZYOUBKBCBLL-XLVZBRSZSA-N
XLogP5.82
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 90730896
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185
2-(dimethylamino)-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]acetamide
CID 91320224
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 90941067
3-[N-[4-[2-(dimethylamino)ethylamino]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91606790
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067
5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57134613
5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57102702
N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90763758
N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate (CID 91055781) is tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate is CN(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
The InChIKey is NKXZYOUBKBCBLL-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-28(2,3)37-27(34)31(4)17-18-10-12-20(13-11-18)29-25(19-8-6-5-7-9-19)24-22-16-21(32(35)36)14-15-23(22)30-26(24)33/h5-16,24H,17H2,1-4H3,(H,30,33)/b29-25+.
What are the key properties of tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 91055781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).