[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C28H29NO4 — CID 4836979

IUPAC[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCn1c(-c2ccccc2)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c2ccccc21
InChIInChI=1S/C28H29NO4/c1-2-29-23-14-7-6-13-22(23)25(26(29)18-9-4-3-5-10-18)24(30)17-33-28(32)21-15-19-11-8-12-20(16-21)27(19)31/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3
InChIKeyNMWMEYRQVFHDQH-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.45
Rot. Bonds6

About [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 4836979) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID4836979
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCn1c(-c2ccccc2)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c2ccccc21
InChIInChI=1S/C28H29NO4/c1-2-29-23-14-7-6-13-22(23)25(26(29)18-9-4-3-5-10-18)24(30)17-33-28(32)21-15-19-11-8-12-20(16-21)27(19)31/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3
InChIKeyNMWMEYRQVFHDQH-UHFFFAOYSA-N
XLogP5.45
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 4836979) is [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CCn1c(-c2ccccc2)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c2ccccc21.
What is the InChIKey of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is NMWMEYRQVFHDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-29-23-14-7-6-13-22(23)25(26(29)18-9-4-3-5-10-18)24(30)17-33-28(32)21-15-19-11-8-12-20(16-21)27(19)31/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3.
What are the key properties of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 4836979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).