N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide

C20H22N4O5 — CID 90582543

IUPACN-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)c1ccc2c(c1)CCN2C
InChIInChI=1S/C20H22N4O5/c1-12-3-5-15(24(28)29)10-16(12)22-20(27)19(26)21-11-18(25)14-4-6-17-13(9-14)7-8-23(17)2/h3-6,9-10,18,25H,7-8,11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyWKFMDUWZEWWPLD-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.68
Rot. Bonds5

About N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide

N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide (PubChem CID 90582543) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
PubChem CID90582543
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)c1ccc2c(c1)CCN2C
InChIInChI=1S/C20H22N4O5/c1-12-3-5-15(24(28)29)10-16(12)22-20(27)19(26)21-11-18(25)14-4-6-17-13(9-14)7-8-23(17)2/h3-6,9-10,18,25H,7-8,11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyWKFMDUWZEWWPLD-UHFFFAOYSA-N
XLogP1.68
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

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[2-Nitro-4-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]phenyl]methanol
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Chronicin
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CID 6625028
Tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 155256574
1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-ol
CID 46256407
N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
CID 90498142
N1-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-N2-(2-methyl-5-nitrophenyl)oxalamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The IUPAC name of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide (CID 90582543) is N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)c1ccc2c(c1)CCN2C.
What is the InChIKey of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The InChIKey is WKFMDUWZEWWPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-12-3-5-15(24(28)29)10-16(12)22-20(27)19(26)21-11-18(25)14-4-6-17-13(9-14)7-8-23(17)2/h3-6,9-10,18,25H,7-8,11H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide has a molecular weight of 398.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide is sourced from PubChem (CID 90582543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).