methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate

C27H22N2O2 — CID 134850885

IUPACmethyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C27H22N2O2/c1-31-26(30)27(16-15-19-9-3-2-4-10-19,22-17-28-24-13-7-5-11-20(22)24)23-18-29-25-14-8-6-12-21(23)25/h2-18,28-29H,1H3/b16-15+
InChIKeyGZCWWGAMNOEQLZ-FOCLMDBBSA-N
MW406.49 g/mol
LogP5.82
Rot. Bonds5

About methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate

methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate (PubChem CID 134850885) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate
PubChem CID134850885
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Namemethyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C27H22N2O2/c1-31-26(30)27(16-15-19-9-3-2-4-10-19,22-17-28-24-13-7-5-11-20(22)24)23-18-29-25-14-8-6-12-21(23)25/h2-18,28-29H,1H3/b16-15+
InChIKeyGZCWWGAMNOEQLZ-FOCLMDBBSA-N
XLogP5.82
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Indole-3-Acetic Acid
CID 802
Methyl indole-3-acetate
CID 74706
2-(2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy-5-(7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)-2,5-cyclohexadiene-1,4-dione
CID 3013166
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl-
CID 452720
Trisindoline
CID 2883607
L-Tryptophan, methyl ester
CID 77980
5-Fluoroindole-3-acetic acid
CID 96750
3-(1H-indol-3-yl)propanoate
CID 3292996
2,5-Cyclohexadiene-1,4-dione, 2-(2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)-3,6-dihydroxy-5-(1H-indol-3-yl)-
CID 452719
Methyl 4-chloro-1H-indole-3-acetate
CID 161268

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate?
The IUPAC name of methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate (CID 134850885) is methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate is COC(=O)C(/C=C/c1ccccc1)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate?
The InChIKey is GZCWWGAMNOEQLZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-31-26(30)27(16-15-19-9-3-2-4-10-19,22-17-28-24-13-7-5-11-20(22)24)23-18-29-25-14-8-6-12-21(23)25/h2-18,28-29H,1H3/b16-15+.
What are the key properties of methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate?
methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate has a molecular weight of 406.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate is sourced from PubChem (CID 134850885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).