(2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C51H62F2N5O8S2+ — CID 170605969

IUPAC(2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C51H61F2N5O8S2/c1-6-57-42-16-14-36(67(61,62)63)22-38(42)48(2,3)44(57)11-10-12-45-49(4,5)39-23-37(68(64,65)66)15-17-43(39)58(45)18-9-7-8-13-46(59)55-51-26-32-19-33(27-51)25-50(24-32,31-51)54-28-47(60)56-29-34-20-40(52)41(53)21-35(34)30-56/h10-12,14-17,20-23,32-33,54H,6-9,13,18-19,24-31H2,1-5H3,(H2-,55,59,61,62,63,64,65,66)/p+1
InChIKeyHHRFPSRSBZRZAM-UHFFFAOYSA-O
MW975.21 g/mol
LogP7.99
Rot. Bonds15

About (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 170605969) has the molecular formula C51H62F2N5O8S2+ and a molecular weight of 975.21 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
PubChem CID170605969
Molecular FormulaC51H62F2N5O8S2+
Molecular Weight975.21 g/mol
Exact Mass974.40
IUPAC Name(2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C51H61F2N5O8S2/c1-6-57-42-16-14-36(67(61,62)63)22-38(42)48(2,3)44(57)11-10-12-45-49(4,5)39-23-37(68(64,65)66)15-17-43(39)58(45)18-9-7-8-13-46(59)55-51-26-32-19-33(27-51)25-50(24-32,31-51)54-28-47(60)56-29-34-20-40(52)41(53)21-35(34)30-56/h10-12,14-17,20-23,32-33,54H,6-9,13,18-19,24-31H2,1-5H3,(H2-,55,59,61,62,63,64,65,66)/p+1
InChIKeyHHRFPSRSBZRZAM-UHFFFAOYSA-O
XLogP7.99
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.21
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 170605969) is (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is HHRFPSRSBZRZAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H61F2N5O8S2/c1-6-57-42-16-14-36(67(61,62)63)22-38(42)48(2,3)44(57)11-10-12-45-49(4,5)39-23-37(68(64,65)66)15-17-43(39)58(45)18-9-7-8-13-46(59)55-51-26-32-19-33(27-51)25-50(24-32,31-51)54-28-47(60)56-29-34-20-40(52)41(53)21-35(34)30-56/h10-12,14-17,20-23,32-33,54H,6-9,13,18-19,24-31H2,1-5H3,(H2-,55,59,61,62,63,64,65,66)/p+1.
What are the key properties of (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
(2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 975.21 g/mol, XLogP of 7.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[1-[6-[[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 170605969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).