N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide

C22H25N5O4 — CID 90491001

IUPACN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2cn(C)c3ccccc23)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O4/c1-14-9-10-17(19(11-14)27(30)31)24-22(29)21(28)23-12-20(25(2)3)16-13-26(4)18-8-6-5-7-15(16)18/h5-11,13,20H,12H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyVWHKLXODRHOHHX-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.75
Rot. Bonds6

About N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide

N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide (PubChem CID 90491001) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
PubChem CID90491001
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2cn(C)c3ccccc23)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O4/c1-14-9-10-17(19(11-14)27(30)31)24-22(29)21(28)23-12-20(25(2)3)16-13-26(4)18-8-6-5-7-15(16)18/h5-11,13,20H,12H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyVWHKLXODRHOHHX-UHFFFAOYSA-N
XLogP2.75
TPSA109.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-2-(1-methylindol-3-yl)ethyl]-2-nitrobenzamide
CID 90490726
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(2-nitrophenyl)oxamide
CID 41454643
N'-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]oxamide
CID 90490981
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 90490965
N-[2-(dimethylamino)ethyl]-N'-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]oxamide
CID 90491021
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-methylbenzamide
CID 90490695
N-[2-methoxy-2-(2-methylphenyl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 90598990
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-2,4,6-trimethylbenzamide
CID 90490718
1-[(2S)-2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-ethylurea
CID 95982226
N'-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 71780355
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-N'-(2-methylphenyl)oxamide
CID 90535235
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]oxamide
CID 71780353

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide (CID 90491001) is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(c2cn(C)c3ccccc23)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
The InChIKey is VWHKLXODRHOHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-9-10-17(19(11-14)27(30)31)24-22(29)21(28)23-12-20(25(2)3)16-13-26(4)18-8-6-5-7-15(16)18/h5-11,13,20H,12H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide has a molecular weight of 423.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide is sourced from PubChem (CID 90491001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).