ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane

C32H46FNO5 — CID 142911429

IUPACethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane
SMILESCC.CC(=O)CCC1(C)OCCO1.CCC.CCOC(=O)c1cc2cc(C)ccc2n1Cc1ccccc1F
InChIInChI=1S/C19H18FNO2.C8H14O3.C3H8.C2H6/c1-3-23-19(22)18-11-15-10-13(2)8-9-17(15)21(18)12-14-6-4-5-7-16(14)20;1-7(9)3-4-8(2)10-5-6-11-8;1-3-2;1-2/h4-11H,3,12H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyFIUMRRVGNYXRBE-UHFFFAOYSA-N
MW543.72 g/mol
LogP7.87
Rot. Bonds7

About ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane

ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane (PubChem CID 142911429) has the molecular formula C32H46FNO5 and a molecular weight of 543.72 g/mol. Its IUPAC name is ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane.

Molecular Properties

Compound Nameethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane
PubChem CID142911429
Molecular FormulaC32H46FNO5
Molecular Weight543.72 g/mol
Exact Mass543.34
IUPAC Nameethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane
SMILESCC.CC(=O)CCC1(C)OCCO1.CCC.CCOC(=O)c1cc2cc(C)ccc2n1Cc1ccccc1F
InChIInChI=1S/C19H18FNO2.C8H14O3.C3H8.C2H6/c1-3-23-19(22)18-11-15-10-13(2)8-9-17(15)21(18)12-14-6-4-5-7-16(14)20;1-7(9)3-4-8(2)10-5-6-11-8;1-3-2;1-2/h4-11H,3,12H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyFIUMRRVGNYXRBE-UHFFFAOYSA-N
XLogP7.87
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane?
The IUPAC name of ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane (CID 142911429) is ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane.
What is the SMILES notation for ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane?
The canonical SMILES for ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane is CC.CC(=O)CCC1(C)OCCO1.CCC.CCOC(=O)c1cc2cc(C)ccc2n1Cc1ccccc1F.
What is the InChIKey of ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane?
The InChIKey is FIUMRRVGNYXRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2.C8H14O3.C3H8.C2H6/c1-3-23-19(22)18-11-15-10-13(2)8-9-17(15)21(18)12-14-6-4-5-7-16(14)20;1-7(9)3-4-8(2)10-5-6-11-8;1-3-2;1-2/h4-11H,3,12H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane?
ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane has a molecular weight of 543.72 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylate;4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one;propane is sourced from PubChem (CID 142911429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).