N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide

C18H18N4O5 — CID 60599573

IUPACN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
SMILESCC1Cc2ccccc2N1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5/c1-12-8-13-4-2-3-5-17(13)20(12)7-6-19-18(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-5,9-12H,6-8H2,1H3,(H,19,23)
InChIKeyQJMSDVBPFPQJOB-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide (PubChem CID 60599573) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
PubChem CID60599573
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
SMILESCC1Cc2ccccc2N1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5/c1-12-8-13-4-2-3-5-17(13)20(12)7-6-19-18(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-5,9-12H,6-8H2,1H3,(H,19,23)
InChIKeyQJMSDVBPFPQJOB-UHFFFAOYSA-N
XLogP2.68
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]-2-oxopyridine-4-carboxamide
CID 95235616
3-iodo-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 100514224
N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]-5-sulfamoylthiophene-3-carboxamide
CID 95238811
3-(dimethylsulfamoyl)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]benzamide
CID 133231360
6-(dimethylamino)-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]pyridine-3-carboxamide
CID 86860635
2-tert-butylsulfanyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]acetamide
CID 60599554
5-fluoro-2-iodo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]benzamide
CID 60616291
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843515
2-amino-2-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]propanamide;dihydrochloride
CID 119868382
1-(3-hydroxybutyl)-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]urea
CID 111337321
3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]benzamide
CID 97259521
2-(2-fluorophenyl)-2-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]propanamide
CID 60616325

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide (CID 60599573) is N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide is CC1Cc2ccccc2N1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is QJMSDVBPFPQJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12-8-13-4-2-3-5-17(13)20(12)7-6-19-18(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-5,9-12H,6-8H2,1H3,(H,19,23).
What are the key properties of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide?
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 370.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 60599573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).