ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate

C36H35N3O5 — CID 53307697

IUPACethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate
SMILESC=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)N(CC(=O)OCC)c3ccccc32)c2cc(OC)ccc21
InChIInChI=1S/C36H35N3O5/c1-6-17-37-21-29(26-19-24(42-4)13-15-31(26)37)36(30-22-38(18-7-2)32-16-14-25(43-5)20-27(30)32)28-11-9-10-12-33(28)39(35(36)41)23-34(40)44-8-3/h6-7,9-16,19-22H,1-2,8,17-18,23H2,3-5H3
InChIKeyVLOLYUWTAUDXTA-UHFFFAOYSA-N
MW589.69 g/mol
LogP6.23
Rot. Bonds11

About ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate

ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate (PubChem CID 53307697) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate
PubChem CID53307697
Molecular FormulaC36H35N3O5
Molecular Weight589.69 g/mol
Exact Mass589.26
IUPAC Nameethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate
SMILESC=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)N(CC(=O)OCC)c3ccccc32)c2cc(OC)ccc21
InChIInChI=1S/C36H35N3O5/c1-6-17-37-21-29(26-19-24(42-4)13-15-31(26)37)36(30-22-38(18-7-2)32-16-14-25(43-5)20-27(30)32)28-11-9-10-12-33(28)39(35(36)41)23-34(40)44-8-3/h6-7,9-16,19-22H,1-2,8,17-18,23H2,3-5H3
InChIKeyVLOLYUWTAUDXTA-UHFFFAOYSA-N
XLogP6.23
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate (CID 53307697) is ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate is C=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)N(CC(=O)OCC)c3ccccc32)c2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate?
The InChIKey is VLOLYUWTAUDXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5/c1-6-17-37-21-29(26-19-24(42-4)13-15-31(26)37)36(30-22-38(18-7-2)32-16-14-25(43-5)20-27(30)32)28-11-9-10-12-33(28)39(35(36)41)23-34(40)44-8-3/h6-7,9-16,19-22H,1-2,8,17-18,23H2,3-5H3.
What are the key properties of ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate?
ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate has a molecular weight of 589.69 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 53307697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).