ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene

C26H38N2O4 — CID 142874517

IUPACethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene
SMILESC=C1c2ccccc2N(CCCCc2cc(COCCC(=O)O)on2)C1C.C=CC.CC
InChIInChI=1S/C21H26N2O4.C3H6.C2H6/c1-15-16(2)23(20-9-4-3-8-19(15)20)11-6-5-7-17-13-18(27-22-17)14-26-12-10-21(24)25;1-3-2;1-2/h3-4,8-9,13,16H,1,5-7,10-12,14H2,2H3,(H,24,25);3H,1H2,2H3;1-2H3
InChIKeyUCSTZQSSEHXIIY-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.13
Rot. Bonds10

About ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene

ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene (PubChem CID 142874517) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene
PubChem CID142874517
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Nameethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene
SMILESC=C1c2ccccc2N(CCCCc2cc(COCCC(=O)O)on2)C1C.C=CC.CC
InChIInChI=1S/C21H26N2O4.C3H6.C2H6/c1-15-16(2)23(20-9-4-3-8-19(15)20)11-6-5-7-17-13-18(27-22-17)14-26-12-10-21(24)25;1-3-2;1-2/h3-4,8-9,13,16H,1,5-7,10-12,14H2,2H3,(H,24,25);3H,1H2,2H3;1-2H3
InChIKeyUCSTZQSSEHXIIY-UHFFFAOYSA-N
XLogP6.13
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene?
The IUPAC name of ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene (CID 142874517) is ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene.
What is the SMILES notation for ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene?
The canonical SMILES for ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene is C=C1c2ccccc2N(CCCCc2cc(COCCC(=O)O)on2)C1C.C=CC.CC.
What is the InChIKey of ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene?
The InChIKey is UCSTZQSSEHXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.C3H6.C2H6/c1-15-16(2)23(20-9-4-3-8-19(15)20)11-6-5-7-17-13-18(27-22-17)14-26-12-10-21(24)25;1-3-2;1-2/h3-4,8-9,13,16H,1,5-7,10-12,14H2,2H3,(H,24,25);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene?
ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene has a molecular weight of 442.60 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[3-[4-(2-methyl-3-methylidene-2H-indol-1-yl)butyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;prop-1-ene is sourced from PubChem (CID 142874517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).