2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene

C26H33FN2O4 — CID 142563505

IUPAC2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene
SMILESCC1(C)OCC(Cn2c(C(C)(C)C=O)cc3cc(N)c(F)cc32)O1.COCc1ccccc1
InChIInChI=1S/C18H23FN2O3.C8H10O/c1-17(2,10-22)16-6-11-5-14(20)13(19)7-15(11)21(16)8-12-9-23-18(3,4)24-12;1-9-7-8-5-3-2-4-6-8/h5-7,10,12H,8-9,20H2,1-4H3;2-6H,7H2,1H3
InChIKeyIXHOJAJGARTBSW-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.82
Rot. Bonds6

About 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene

2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene (PubChem CID 142563505) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene.

Molecular Properties

Compound Name2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene
PubChem CID142563505
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene
SMILESCC1(C)OCC(Cn2c(C(C)(C)C=O)cc3cc(N)c(F)cc32)O1.COCc1ccccc1
InChIInChI=1S/C18H23FN2O3.C8H10O/c1-17(2,10-22)16-6-11-5-14(20)13(19)7-15(11)21(16)8-12-9-23-18(3,4)24-12;1-9-7-8-5-3-2-4-6-8/h5-7,10,12H,8-9,20H2,1-4H3;2-6H,7H2,1H3
InChIKeyIXHOJAJGARTBSW-UHFFFAOYSA-N
XLogP4.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene?
The IUPAC name of 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene (CID 142563505) is 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene.
What is the SMILES notation for 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene?
The canonical SMILES for 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene is CC1(C)OCC(Cn2c(C(C)(C)C=O)cc3cc(N)c(F)cc32)O1.COCc1ccccc1.
What is the InChIKey of 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene?
The InChIKey is IXHOJAJGARTBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3.C8H10O/c1-17(2,10-22)16-6-11-5-14(20)13(19)7-15(11)21(16)8-12-9-23-18(3,4)24-12;1-9-7-8-5-3-2-4-6-8/h5-7,10,12H,8-9,20H2,1-4H3;2-6H,7H2,1H3.
What are the key properties of 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene?
2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene has a molecular weight of 456.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoroindol-2-yl]-2-methylpropanal;methoxymethylbenzene is sourced from PubChem (CID 142563505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).