ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate

C28H31ClN2O2 — CID 155134434

IUPACethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21
InChIInChI=1S/C28H31ClN2O2/c1-2-33-27(32)17-31-8-7-21-12-23(4-6-26(21)31)30-25-5-3-22(13-24(25)29)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,12-13,18-20,30H,2,9-11,14-17H2,1H3
InChIKeyGISDOYFAMMEIMF-UHFFFAOYSA-N
MW463.02 g/mol
LogP7.07
Rot. Bonds6

About ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate

ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate (PubChem CID 155134434) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate
PubChem CID155134434
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Nameethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21
InChIInChI=1S/C28H31ClN2O2/c1-2-33-27(32)17-31-8-7-21-12-23(4-6-26(21)31)30-25-5-3-22(13-24(25)29)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,12-13,18-20,30H,2,9-11,14-17H2,1H3
InChIKeyGISDOYFAMMEIMF-UHFFFAOYSA-N
XLogP7.07
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate (CID 155134434) is ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate is CCOC(=O)Cn1ccc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21.
What is the InChIKey of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate?
The InChIKey is GISDOYFAMMEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-2-33-27(32)17-31-8-7-21-12-23(4-6-26(21)31)30-25-5-3-22(13-24(25)29)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,12-13,18-20,30H,2,9-11,14-17H2,1H3.
What are the key properties of ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate?
ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate has a molecular weight of 463.02 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetate is sourced from PubChem (CID 155134434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).