2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide

C31H33N5O5 — CID 91005733

IUPAC2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide
SMILESCC(C)C(=O)N(CCN1CCOCC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C31H33N5O5/c1-21(2)31(38)35(15-14-34-16-18-41-19-17-34)24-10-8-23(9-11-24)32-29(22-6-4-3-5-7-22)28-26-20-25(36(39)40)12-13-27(26)33-30(28)37/h3-13,20-21,28H,14-19H2,1-2H3,(H,33,37)/b32-29+
InChIKeyFJLRZVXJQXCEPX-UUDCSCGESA-N
MW555.64 g/mol
LogP4.77
Rot. Bonds9

About 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide

2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide (PubChem CID 91005733) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide
PubChem CID91005733
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide
SMILESCC(C)C(=O)N(CCN1CCOCC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C31H33N5O5/c1-21(2)31(38)35(15-14-34-16-18-41-19-17-34)24-10-8-23(9-11-24)32-29(22-6-4-3-5-7-22)28-26-20-25(36(39)40)12-13-27(26)33-30(28)37/h3-13,20-21,28H,14-19H2,1-2H3,(H,33,37)/b32-29+
InChIKeyFJLRZVXJQXCEPX-UUDCSCGESA-N
XLogP4.77
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006
N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90763758
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
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
3-[N-[4-[2-(dimethylamino)ethylamino]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91606790
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185
N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
CID 91030242
5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57079815
2-(dimethylamino)-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]acetamide
CID 91320224
N,N-dimethyl-2-[methyl-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetamide
CID 90803954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide (CID 91005733) is 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide is CC(C)C(=O)N(CCN1CCOCC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide?
The InChIKey is FJLRZVXJQXCEPX-UUDCSCGESA-N. The full InChI is InChI=1S/C31H33N5O5/c1-21(2)31(38)35(15-14-34-16-18-41-19-17-34)24-10-8-23(9-11-24)32-29(22-6-4-3-5-7-22)28-26-20-25(36(39)40)12-13-27(26)33-30(28)37/h3-13,20-21,28H,14-19H2,1-2H3,(H,33,37)/b32-29+.
What are the key properties of 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide?
2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide has a molecular weight of 555.64 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ylethyl)-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]propanamide is sourced from PubChem (CID 91005733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).