methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate

C29H31Cl3N2O4 — CID 144608483

IUPACmethyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate
SMILESC/C=C1\CC(CC(=O)OC)(C(C(Cl)(Cl)Cl)C2(CC(=O)OC)C/C(=C\C=C/N)c3ccccc32)c2cc[nH]c21
InChIInChI=1S/C29H31Cl3N2O4/c1-4-18-14-28(17-24(36)38-3,22-11-13-34-25(18)22)26(29(30,31)32)27(16-23(35)37-2)15-19(8-7-12-33)20-9-5-6-10-21(20)27/h4-13,26,34H,14-17,33H2,1-3H3/b12-7-,18-4+,19-8+
InChIKeyJHVKURMOTDXLAC-XJBPAJFJSA-N
MW577.94 g/mol
LogP6.37
Rot. Bonds7

About methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate

methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate (PubChem CID 144608483) has the molecular formula C29H31Cl3N2O4 and a molecular weight of 577.94 g/mol. Its IUPAC name is methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate
PubChem CID144608483
Molecular FormulaC29H31Cl3N2O4
Molecular Weight577.94 g/mol
Exact Mass576.13
IUPAC Namemethyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate
SMILESC/C=C1\CC(CC(=O)OC)(C(C(Cl)(Cl)Cl)C2(CC(=O)OC)C/C(=C\C=C/N)c3ccccc32)c2cc[nH]c21
InChIInChI=1S/C29H31Cl3N2O4/c1-4-18-14-28(17-24(36)38-3,22-11-13-34-25(18)22)26(29(30,31)32)27(16-23(35)37-2)15-19(8-7-12-33)20-9-5-6-10-21(20)27/h4-13,26,34H,14-17,33H2,1-3H3/b12-7-,18-4+,19-8+
InChIKeyJHVKURMOTDXLAC-XJBPAJFJSA-N
XLogP6.37
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate?
The IUPAC name of methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate (CID 144608483) is methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate?
The canonical SMILES for methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate is C/C=C1\CC(CC(=O)OC)(C(C(Cl)(Cl)Cl)C2(CC(=O)OC)C/C(=C\C=C/N)c3ccccc32)c2cc[nH]c21.
What is the InChIKey of methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate?
The InChIKey is JHVKURMOTDXLAC-XJBPAJFJSA-N. The full InChI is InChI=1S/C29H31Cl3N2O4/c1-4-18-14-28(17-24(36)38-3,22-11-13-34-25(18)22)26(29(30,31)32)27(16-23(35)37-2)15-19(8-7-12-33)20-9-5-6-10-21(20)27/h4-13,26,34H,14-17,33H2,1-3H3/b12-7-,18-4+,19-8+.
What are the key properties of methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate?
methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate has a molecular weight of 577.94 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate is sourced from PubChem (CID 144608483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).