2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid

C71H77FN5O14S4+ — CID 89409672

IUPAC2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
SMILESCCCN1/C(=C/C=C2\CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)CC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc5ccc(S(=O)(=O)O)cc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21
InChIInChI=1S/C71H76FN5O14S4/c1-6-36-75-62-31-28-55(74(37-13-40-92(80,81)82)38-14-41-93(83,84)85)45-59(62)70(2,3)64(75)32-26-51-43-54(69(79)73-35-34-66(78)77-47-53-18-8-7-16-48(53)22-23-50-17-9-12-21-61(50)77)44-52(67(51)57-19-10-11-20-60(57)72)27-33-65-71(4,5)68-58-46-56(95(89,90)91)29-24-49(58)25-30-63(68)76(65)39-15-42-94(86,87)88/h7-12,16-21,24-33,45-46,54H,6,13-15,34-44,47H2,1-5H3,(H4-,73,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1
InChIKeyAGRWXKOVKSUFOF-UHFFFAOYSA-O
MW1371.68 g/mol
LogP11.13
Rot. Bonds24

About 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid

2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid (PubChem CID 89409672) has the molecular formula C71H77FN5O14S4+ and a molecular weight of 1371.68 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
PubChem CID89409672
Molecular FormulaC71H77FN5O14S4+
Molecular Weight1371.68 g/mol
Exact Mass1370.43
IUPAC Name2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
SMILESCCCN1/C(=C/C=C2\CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)CC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc5ccc(S(=O)(=O)O)cc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21
InChIInChI=1S/C71H76FN5O14S4/c1-6-36-75-62-31-28-55(74(37-13-40-92(80,81)82)38-14-41-93(83,84)85)45-59(62)70(2,3)64(75)32-26-51-43-54(69(79)73-35-34-66(78)77-47-53-18-8-7-16-48(53)22-23-50-17-9-12-21-61(50)77)44-52(67(51)57-19-10-11-20-60(57)72)27-33-65-71(4,5)68-58-46-56(95(89,90)91)29-24-49(58)25-30-63(68)76(65)39-15-42-94(86,87)88/h7-12,16-21,24-33,45-46,54H,6,13-15,34-44,47H2,1-5H3,(H4-,73,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1
InChIKeyAGRWXKOVKSUFOF-UHFFFAOYSA-O
XLogP11.13
TPSA276.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.68
LogP ≤ 511.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
The IUPAC name of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid (CID 89409672) is 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid.
What is the SMILES notation for 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
The canonical SMILES for 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid is CCCN1/C(=C/C=C2\CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)CC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc5ccc(S(=O)(=O)O)cc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21.
What is the InChIKey of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
The InChIKey is AGRWXKOVKSUFOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H76FN5O14S4/c1-6-36-75-62-31-28-55(74(37-13-40-92(80,81)82)38-14-41-93(83,84)85)45-59(62)70(2,3)64(75)32-26-51-43-54(69(79)73-35-34-66(78)77-47-53-18-8-7-16-48(53)22-23-50-17-9-12-21-61(50)77)44-52(67(51)57-19-10-11-20-60(57)72)27-33-65-71(4,5)68-58-46-56(95(89,90)91)29-24-49(58)25-30-63(68)76(65)39-15-42-94(86,87)88/h7-12,16-21,24-33,45-46,54H,6,13-15,34-44,47H2,1-5H3,(H4-,73,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1.
What are the key properties of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid has a molecular weight of 1371.68 g/mol, XLogP of 11.13, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid is sourced from PubChem (CID 89409672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).