ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate

C30H27ClN2O4 — CID 11720468

IUPACethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate
SMILESCCOC(=O)c1ccc(CCCc2c(CCN3C(=O)c4ccccc4C3=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C30H27ClN2O4/c1-2-37-30(36)20-12-10-19(11-13-20)6-5-9-22-25-18-21(31)14-15-26(25)32-27(22)16-17-33-28(34)23-7-3-4-8-24(23)29(33)35/h3-4,7-8,10-15,18,32H,2,5-6,9,16-17H2,1H3
InChIKeyFVRDJQGLCGNNOB-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.01
Rot. Bonds9

About ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate

ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate (PubChem CID 11720468) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate
PubChem CID11720468
Molecular FormulaC30H27ClN2O4
Molecular Weight515.01 g/mol
Exact Mass514.17
IUPAC Nameethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate
SMILESCCOC(=O)c1ccc(CCCc2c(CCN3C(=O)c4ccccc4C3=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C30H27ClN2O4/c1-2-37-30(36)20-12-10-19(11-13-20)6-5-9-22-25-18-21(31)14-15-26(25)32-27(22)16-17-33-28(34)23-7-3-4-8-24(23)29(33)35/h3-4,7-8,10-15,18,32H,2,5-6,9,16-17H2,1H3
InChIKeyFVRDJQGLCGNNOB-UHFFFAOYSA-N
XLogP6.01
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate?
The IUPAC name of ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate (CID 11720468) is ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate?
The canonical SMILES for ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate is CCOC(=O)c1ccc(CCCc2c(CCN3C(=O)c4ccccc4C3=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate?
The InChIKey is FVRDJQGLCGNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-2-37-30(36)20-12-10-19(11-13-20)6-5-9-22-25-18-21(31)14-15-26(25)32-27(22)16-17-33-28(34)23-7-3-4-8-24(23)29(33)35/h3-4,7-8,10-15,18,32H,2,5-6,9,16-17H2,1H3.
What are the key properties of ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate?
ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate has a molecular weight of 515.01 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-3-yl]propyl]benzoate is sourced from PubChem (CID 11720468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).