[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate

C24H24ClNO5 — CID 155810362

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cc3cc(Cl)ccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H24ClNO5/c1-13-17-7-5-14(4-3-9-24(2)21(31-24)20(17)30-22(13)27)12-29-23(28)19-11-15-10-16(25)6-8-18(15)26-19/h4,6,8,10-11,17,20-21,26H,1,3,5,7,9,12H2,2H3/b14-4+/t17-,20-,21-,24+/m0/s1
InChIKeyJKROFEPRZWSJPJ-QGEJRNGNSA-N
MW441.91 g/mol
LogP4.73
Rot. Bonds3

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate (PubChem CID 155810362) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate
PubChem CID155810362
Molecular FormulaC24H24ClNO5
Molecular Weight441.91 g/mol
Exact Mass441.13
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cc3cc(Cl)ccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H24ClNO5/c1-13-17-7-5-14(4-3-9-24(2)21(31-24)20(17)30-22(13)27)12-29-23(28)19-11-15-10-16(25)6-8-18(15)26-19/h4,6,8,10-11,17,20-21,26H,1,3,5,7,9,12H2,2H3/b14-4+/t17-,20-,21-,24+/m0/s1
InChIKeyJKROFEPRZWSJPJ-QGEJRNGNSA-N
XLogP4.73
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate (CID 155810362) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cc3cc(Cl)ccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate?
The InChIKey is JKROFEPRZWSJPJ-QGEJRNGNSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-13-17-7-5-14(4-3-9-24(2)21(31-24)20(17)30-22(13)27)12-29-23(28)19-11-15-10-16(25)6-8-18(15)26-19/h4,6,8,10-11,17,20-21,26H,1,3,5,7,9,12H2,2H3/b14-4+/t17-,20-,21-,24+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate has a molecular weight of 441.91 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 155810362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).