3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene

C26H35N3O4 — CID 142874471

IUPAC3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene
SMILESC#N.C/C=C1\CN(CCCCCc2cc(COCCC(=O)O)on2)c2ccccc21.C=CC
InChIInChI=1S/C22H28N2O4.C3H6.CHN/c1-2-17-15-24(21-10-6-5-9-20(17)21)12-7-3-4-8-18-14-19(28-23-18)16-27-13-11-22(25)26;1-3-2;1-2/h2,5-6,9-10,14H,3-4,7-8,11-13,15-16H2,1H3,(H,25,26);3H,1H2,2H3;1H/b17-2+;;
InChIKeyBEHTZXOGDHQCCH-XVIYNFERSA-N
MW453.58 g/mol
LogP5.63
Rot. Bonds11

About 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene

3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene (PubChem CID 142874471) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene.

Molecular Properties

Compound Name3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene
PubChem CID142874471
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene
SMILESC#N.C/C=C1\CN(CCCCCc2cc(COCCC(=O)O)on2)c2ccccc21.C=CC
InChIInChI=1S/C22H28N2O4.C3H6.CHN/c1-2-17-15-24(21-10-6-5-9-20(17)21)12-7-3-4-8-18-14-19(28-23-18)16-27-13-11-22(25)26;1-3-2;1-2/h2,5-6,9-10,14H,3-4,7-8,11-13,15-16H2,1H3,(H,25,26);3H,1H2,2H3;1H/b17-2+;;
InChIKeyBEHTZXOGDHQCCH-XVIYNFERSA-N
XLogP5.63
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene?
The IUPAC name of 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene (CID 142874471) is 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene.
What is the SMILES notation for 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene?
The canonical SMILES for 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene is C#N.C/C=C1\CN(CCCCCc2cc(COCCC(=O)O)on2)c2ccccc21.C=CC.
What is the InChIKey of 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene?
The InChIKey is BEHTZXOGDHQCCH-XVIYNFERSA-N. The full InChI is InChI=1S/C22H28N2O4.C3H6.CHN/c1-2-17-15-24(21-10-6-5-9-20(17)21)12-7-3-4-8-18-14-19(28-23-18)16-27-13-11-22(25)26;1-3-2;1-2/h2,5-6,9-10,14H,3-4,7-8,11-13,15-16H2,1H3,(H,25,26);3H,1H2,2H3;1H/b17-2+;;.
What are the key properties of 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene?
3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene has a molecular weight of 453.58 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[(3Z)-3-ethylidene-2H-indol-1-yl]pentyl]-1,2-oxazol-5-yl]methoxy]propanoic acid;formonitrile;prop-1-ene is sourced from PubChem (CID 142874471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).