ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate

C36H34N2O2 — CID 170944045

IUPACethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1cn(C)c2ccc(-c3ccccc3)cc12)c1cn(C)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C36H34N2O2/c1-5-40-35(39)22-36(2,31-23-37(3)33-18-16-27(20-29(31)33)25-12-8-6-9-13-25)32-24-38(4)34-19-17-28(21-30(32)34)26-14-10-7-11-15-26/h6-21,23-24H,5,22H2,1-4H3
InChIKeyHYGVPJJHWYYDGL-UHFFFAOYSA-N
MW526.68 g/mol
LogP8.26
Rot. Bonds7

About ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate

ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate (PubChem CID 170944045) has the molecular formula C36H34N2O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate
PubChem CID170944045
Molecular FormulaC36H34N2O2
Molecular Weight526.68 g/mol
Exact Mass526.26
IUPAC Nameethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1cn(C)c2ccc(-c3ccccc3)cc12)c1cn(C)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C36H34N2O2/c1-5-40-35(39)22-36(2,31-23-37(3)33-18-16-27(20-29(31)33)25-12-8-6-9-13-25)32-24-38(4)34-19-17-28(21-30(32)34)26-14-10-7-11-15-26/h6-21,23-24H,5,22H2,1-4H3
InChIKeyHYGVPJJHWYYDGL-UHFFFAOYSA-N
XLogP8.26
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate?
The IUPAC name of ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate (CID 170944045) is ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate.
What is the SMILES notation for ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate?
The canonical SMILES for ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate is CCOC(=O)CC(C)(c1cn(C)c2ccc(-c3ccccc3)cc12)c1cn(C)c2ccc(-c3ccccc3)cc12.
What is the InChIKey of ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate?
The InChIKey is HYGVPJJHWYYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2/c1-5-40-35(39)22-36(2,31-23-37(3)33-18-16-27(20-29(31)33)25-12-8-6-9-13-25)32-24-38(4)34-19-17-28(21-30(32)34)26-14-10-7-11-15-26/h6-21,23-24H,5,22H2,1-4H3.
What are the key properties of ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate?
ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate has a molecular weight of 526.68 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate is sourced from PubChem (CID 170944045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).