methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C23H17N3O5S — CID 2141500

IUPACmethyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C3/C(=O)Nc4ccccc43)c(=O)n12
InChIInChI=1S/C23H17N3O5S/c1-23-16(21(29)30-2)17(12-8-4-6-10-14(12)31-23)26-20(28)18(32-22(26)25-23)15-11-7-3-5-9-13(11)24-19(15)27/h3-10,16-17H,1-2H3,(H,24,27)/b18-15+/t16-,17-,23+/m1/s1
InChIKeyVBGOOFXCJVDNGT-JIBBXCGWSA-N
MW447.47 g/mol
LogP1.18
Rot. Bonds1

About methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 2141500) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
PubChem CID2141500
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Namemethyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C3/C(=O)Nc4ccccc43)c(=O)n12
InChIInChI=1S/C23H17N3O5S/c1-23-16(21(29)30-2)17(12-8-4-6-10-14(12)31-23)26-20(28)18(32-22(26)25-23)15-11-7-3-5-9-13(11)24-19(15)27/h3-10,16-17H,1-2H3,(H,24,27)/b18-15+/t16-,17-,23+/m1/s1
InChIKeyVBGOOFXCJVDNGT-JIBBXCGWSA-N
XLogP1.18
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The IUPAC name of methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 2141500) is methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.
What is the SMILES notation for methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The canonical SMILES for methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C3/C(=O)Nc4ccccc43)c(=O)n12.
What is the InChIKey of methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The InChIKey is VBGOOFXCJVDNGT-JIBBXCGWSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-23-16(21(29)30-2)17(12-8-4-6-10-14(12)31-23)26-20(28)18(32-22(26)25-23)15-11-7-3-5-9-13(11)24-19(15)27/h3-10,16-17H,1-2H3,(H,24,27)/b18-15+/t16-,17-,23+/m1/s1.
What are the key properties of methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 2141500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).