benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate

C24H25FN2O6 — CID 58201780

IUPACbenzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate
SMILESCC(C(=O)OCc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2n1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H25FN2O6/c1-15(23(28)31-13-16-7-5-4-6-8-16)20-9-17-10-22(27(29)30)19(25)11-21(17)26(20)12-18-14-32-24(2,3)33-18/h4-11,15,18H,12-14H2,1-3H3/t15?,18-/m1/s1
InChIKeyFCOKSYWQDSPPAZ-KPMSDPLLSA-N
MW456.47 g/mol
LogP4.69
Rot. Bonds7

About benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate

benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate (PubChem CID 58201780) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate
PubChem CID58201780
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Namebenzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate
SMILESCC(C(=O)OCc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2n1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H25FN2O6/c1-15(23(28)31-13-16-7-5-4-6-8-16)20-9-17-10-22(27(29)30)19(25)11-21(17)26(20)12-18-14-32-24(2,3)33-18/h4-11,15,18H,12-14H2,1-3H3/t15?,18-/m1/s1
InChIKeyFCOKSYWQDSPPAZ-KPMSDPLLSA-N
XLogP4.69
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.69
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 benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate?
The IUPAC name of benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate (CID 58201780) is benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate.
What is the SMILES notation for benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate?
The canonical SMILES for benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate is CC(C(=O)OCc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2n1C[C@@H]1COC(C)(C)O1.
What is the InChIKey of benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate?
The InChIKey is FCOKSYWQDSPPAZ-KPMSDPLLSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-15(23(28)31-13-16-7-5-4-6-8-16)20-9-17-10-22(27(29)30)19(25)11-21(17)26(20)12-18-14-32-24(2,3)33-18/h4-11,15,18H,12-14H2,1-3H3/t15?,18-/m1/s1.
What are the key properties of benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate?
benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate has a molecular weight of 456.47 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]propanoate is sourced from PubChem (CID 58201780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).