N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide

C21H22N4O4 — CID 97094909

IUPACN-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide
SMILESCC(=O)N1CCc2cc(NC(=O)CN3c4ccc([N+](=O)[O-])cc4C[C@H]3C)ccc21
InChIInChI=1S/C21H22N4O4/c1-13-9-16-11-18(25(28)29)4-6-20(16)24(13)12-21(27)22-17-3-5-19-15(10-17)7-8-23(19)14(2)26/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,27)/t13-/m1/s1
InChIKeyAAQMAHVAJQYSIN-CYBMUJFWSA-N
MW394.43 g/mol
LogP2.89
Rot. Bonds4

About N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide (PubChem CID 97094909) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide
PubChem CID97094909
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide
SMILESCC(=O)N1CCc2cc(NC(=O)CN3c4ccc([N+](=O)[O-])cc4C[C@H]3C)ccc21
InChIInChI=1S/C21H22N4O4/c1-13-9-16-11-18(25(28)29)4-6-20(16)24(13)12-21(27)22-17-3-5-19-15(10-17)7-8-23(19)14(2)26/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,27)/t13-/m1/s1
InChIKeyAAQMAHVAJQYSIN-CYBMUJFWSA-N
XLogP2.89
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide (CID 97094909) is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide is CC(=O)N1CCc2cc(NC(=O)CN3c4ccc([N+](=O)[O-])cc4C[C@H]3C)ccc21.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide?
The InChIKey is AAQMAHVAJQYSIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-9-16-11-18(25(28)29)4-6-20(16)24(13)12-21(27)22-17-3-5-19-15(10-17)7-8-23(19)14(2)26/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,27)/t13-/m1/s1.
What are the key properties of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide?
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide is sourced from PubChem (CID 97094909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).