ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate

C26H26N2O2 — CID 122369668

IUPACethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate
SMILESC=CCn1cc(C(C(=O)OCC)c2cn(CC=C)c3ccccc23)c2ccccc21
InChIInChI=1S/C26H26N2O2/c1-4-15-27-17-21(19-11-7-9-13-23(19)27)25(26(29)30-6-3)22-18-28(16-5-2)24-14-10-8-12-20(22)24/h4-5,7-14,17-18,25H,1-2,6,15-16H2,3H3
InChIKeyMOOJCLYRFYNUDK-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.66
Rot. Bonds8

About ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate

ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate (PubChem CID 122369668) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate
PubChem CID122369668
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Nameethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate
SMILESC=CCn1cc(C(C(=O)OCC)c2cn(CC=C)c3ccccc23)c2ccccc21
InChIInChI=1S/C26H26N2O2/c1-4-15-27-17-21(19-11-7-9-13-23(19)27)25(26(29)30-6-3)22-18-28(16-5-2)24-14-10-8-12-20(22)24/h4-5,7-14,17-18,25H,1-2,6,15-16H2,3H3
InChIKeyMOOJCLYRFYNUDK-UHFFFAOYSA-N
XLogP5.66
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid
CID 119553
3-[1-(5-hydroxypentyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327931
5-(2-Methyl-3-(pyridin-3-yl)-1H-indol-1-yl)pentanoic acid
CID 9926621
Asterriquinone
CID 100329
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
1-((3-Chlorophenyl)methyl)-1H-indole-3-acetic acid
CID 2764268
2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 9973664

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate?
The IUPAC name of ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate (CID 122369668) is ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate.
What is the SMILES notation for ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate?
The canonical SMILES for ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate is C=CCn1cc(C(C(=O)OCC)c2cn(CC=C)c3ccccc23)c2ccccc21.
What is the InChIKey of ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate?
The InChIKey is MOOJCLYRFYNUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-4-15-27-17-21(19-11-7-9-13-23(19)27)25(26(29)30-6-3)22-18-28(16-5-2)24-14-10-8-12-20(22)24/h4-5,7-14,17-18,25H,1-2,6,15-16H2,3H3.
What are the key properties of ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate?
ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate has a molecular weight of 398.51 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate is sourced from PubChem (CID 122369668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).