ethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

C22H19ClN2O4 — CID 11632935

IUPACethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H]2O[C@@H]1c1ccccc12
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)/t17-,18-,19+,20-/m0/s1
InChIKeyMJBWYAWAOVRMKW-HAGHYFMRSA-N
MW410.86 g/mol
LogP3.93
Rot. Bonds4

About ethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

ethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (PubChem CID 11632935) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is ethyl (1S,8S,9S,10S)-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 (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
PubChem CID11632935
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Nameethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H]2O[C@@H]1c1ccccc12
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)/t17-,18-,19+,20-/m0/s1
InChIKeyMJBWYAWAOVRMKW-HAGHYFMRSA-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

Analyze ethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8S,9S,10S)-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 (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (CID 11632935) is ethyl (1S,8S,9S,10S)-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 (1S,8S,9S,10S)-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 (1S,8S,9S,10S)-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)[C@H]1[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H]2O[C@@H]1c1ccccc12.
What is the InChIKey of ethyl (1S,8S,9S,10S)-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-HAGHYFMRSA-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)/t17-,18-,19+,20-/m0/s1.
What are the key properties of ethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
ethyl (1S,8S,9S,10S)-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 (1S,8S,9S,10S)-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 11632935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).