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

C24H31FN2O8 — CID 175065870

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate
SMILESCC[C@](C)(C(=O)OC1COC(C)(C)O1)c1cc2cc([N+](=O)[O-])c(F)cc2n1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H31FN2O8/c1-7-24(6,21(28)33-20-13-32-23(4,5)35-20)19-9-14-8-18(27(29)30)16(25)10-17(14)26(19)11-15-12-31-22(2,3)34-15/h8-10,15,20H,7,11-13H2,1-6H3/t15-,20?,24+/m1/s1
InChIKeyVQQPFIHPXAMQCT-OYBOJAEASA-N
MW494.52 g/mol
LogP4.16
Rot. Bonds7

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

(2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate (PubChem CID 175065870) has the molecular formula C24H31FN2O8 and a molecular weight of 494.52 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate
PubChem CID175065870
Molecular FormulaC24H31FN2O8
Molecular Weight494.52 g/mol
Exact Mass494.21
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate
SMILESCC[C@](C)(C(=O)OC1COC(C)(C)O1)c1cc2cc([N+](=O)[O-])c(F)cc2n1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H31FN2O8/c1-7-24(6,21(28)33-20-13-32-23(4,5)35-20)19-9-14-8-18(27(29)30)16(25)10-17(14)26(19)11-15-12-31-22(2,3)34-15/h8-10,15,20H,7,11-13H2,1-6H3/t15-,20?,24+/m1/s1
InChIKeyVQQPFIHPXAMQCT-OYBOJAEASA-N
XLogP4.16
TPSA111.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate (CID 175065870) is (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate is CC[C@](C)(C(=O)OC1COC(C)(C)O1)c1cc2cc([N+](=O)[O-])c(F)cc2n1C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate?
The InChIKey is VQQPFIHPXAMQCT-OYBOJAEASA-N. The full InChI is InChI=1S/C24H31FN2O8/c1-7-24(6,21(28)33-20-13-32-23(4,5)35-20)19-9-14-8-18(27(29)30)16(25)10-17(14)26(19)11-15-12-31-22(2,3)34-15/h8-10,15,20H,7,11-13H2,1-6H3/t15-,20?,24+/m1/s1.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate has a molecular weight of 494.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl) (2S)-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-5-nitroindol-2-yl]-2-methylbutanoate is sourced from PubChem (CID 175065870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).