carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate

C22H23FN2O6 — CID 162144705

IUPACcarbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2c(cc1F)N(Cc1ccccc1)CC2.O=C=O
InChIInChI=1S/C21H23FN2O4.CO2/c1-14(21(25)28-2)18(13-24(26)27)17-10-16-8-9-23(20(16)11-19(17)22)12-15-6-4-3-5-7-15;2-1-3/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3;/t14?,18-;/m1./s1
InChIKeyZKJZGARRWNGNGJ-HYQBYDJKSA-N
MW430.43 g/mol
LogP2.97
Rot. Bonds7

About carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate

carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate (PubChem CID 162144705) has the molecular formula C22H23FN2O6 and a molecular weight of 430.43 g/mol. Its IUPAC name is carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namecarbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
PubChem CID162144705
Molecular FormulaC22H23FN2O6
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Namecarbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2c(cc1F)N(Cc1ccccc1)CC2.O=C=O
InChIInChI=1S/C21H23FN2O4.CO2/c1-14(21(25)28-2)18(13-24(26)27)17-10-16-8-9-23(20(16)11-19(17)22)12-15-6-4-3-5-7-15;2-1-3/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3;/t14?,18-;/m1./s1
InChIKeyZKJZGARRWNGNGJ-HYQBYDJKSA-N
XLogP2.97
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
The IUPAC name of carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate (CID 162144705) is carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2c(cc1F)N(Cc1ccccc1)CC2.O=C=O.
What is the InChIKey of carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
The InChIKey is ZKJZGARRWNGNGJ-HYQBYDJKSA-N. The full InChI is InChI=1S/C21H23FN2O4.CO2/c1-14(21(25)28-2)18(13-24(26)27)17-10-16-8-9-23(20(16)11-19(17)22)12-15-6-4-3-5-7-15;2-1-3/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3;/t14?,18-;/m1./s1.
What are the key properties of carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate has a molecular weight of 430.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 162144705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).