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

C34H32N4O5 — CID 90730896

IUPACtert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C34H32N4O5/c1-34(2,3)43-33(40)37(21-23-10-6-4-7-11-23)22-24-14-16-26(17-15-24)35-31(25-12-8-5-9-13-25)30-28-20-27(38(41)42)18-19-29(28)36-32(30)39/h4-20,30H,21-22H2,1-3H3,(H,36,39)/b35-31+
InChIKeyVRMYZAJHVZTFEW-JSLDZMDGSA-N
MW576.65 g/mol
LogP7.39
Rot. Bonds8

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

tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate (PubChem CID 90730896) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
PubChem CID90730896
Molecular FormulaC34H32N4O5
Molecular Weight576.65 g/mol
Exact Mass576.24
IUPAC Nametert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C34H32N4O5/c1-34(2,3)43-33(40)37(21-23-10-6-4-7-11-23)22-24-14-16-26(17-15-24)35-31(25-12-8-5-9-13-25)30-28-20-27(38(41)42)18-19-29(28)36-32(30)39/h4-20,30H,21-22H2,1-3H3,(H,36,39)/b35-31+
InChIKeyVRMYZAJHVZTFEW-JSLDZMDGSA-N
XLogP7.39
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 57.39
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'}

Analyze tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]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-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 91055781
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
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
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 90941067
5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57134613
3-[N-[4-[2-(dimethylamino)ethylamino]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91606790
5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57102702
N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951
N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90763758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate (CID 90730896) is tert-butyl N-benzyl-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-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
The InChIKey is VRMYZAJHVZTFEW-JSLDZMDGSA-N. The full InChI is InChI=1S/C34H32N4O5/c1-34(2,3)43-33(40)37(21-23-10-6-4-7-11-23)22-24-14-16-26(17-15-24)35-31(25-12-8-5-9-13-25)30-28-20-27(38(41)42)18-19-29(28)36-32(30)39/h4-20,30H,21-22H2,1-3H3,(H,36,39)/b35-31+.
What are the key properties of tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate?
tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 90730896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).