ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

C22H19ClN2O4 — CID 69204213

IUPACethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)C1C2OC(c3ccccc32)C1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H19ClN2O4/c1-2-28-22(27)17-18(20-14-6-4-3-5-13(14)19(17)29-20)25-21(26)16-10-11-9-12(23)7-8-15(11)24-16/h3-10,17-20,24H,2H2,1H3,(H,25,26)
InChIKeyMJBWYAWAOVRMKW-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.93
Rot. Bonds4

About ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (PubChem CID 69204213) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
PubChem CID69204213
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Nameethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)C1C2OC(c3ccccc32)C1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H19ClN2O4/c1-2-28-22(27)17-18(20-14-6-4-3-5-13(14)19(17)29-20)25-21(26)16-10-11-9-12(23)7-8-15(11)24-16/h3-10,17-20,24H,2H2,1H3,(H,25,26)
InChIKeyMJBWYAWAOVRMKW-UHFFFAOYSA-N
XLogP3.93
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The IUPAC name of ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (CID 69204213) is ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is CCOC(=O)C1C2OC(c3ccccc32)C1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The InChIKey is MJBWYAWAOVRMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-2-28-22(27)17-18(20-14-6-4-3-5-13(14)19(17)29-20)25-21(26)16-10-11-9-12(23)7-8-15(11)24-16/h3-10,17-20,24H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 69204213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).