5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C43H48N6O6 — CID 71720442

IUPAC5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCn4cc(CCN)c5cc(O)ccc54)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C43H48N6O6/c1-47(2)29-9-13-33-38(23-29)55-39-24-30(48(3)4)10-14-34(39)41(33)32-12-8-27(22-36(32)43(53)54)42(52)46-20-7-5-6-19-45-40(51)17-21-49-26-28(16-18-44)35-25-31(50)11-15-37(35)49/h8-15,22-26H,5-7,16-21,44H2,1-4H3,(H3-,45,46,50,51,52,53,54)
InChIKeyFBGLUXQASNAMOM-UHFFFAOYSA-N
MW744.89 g/mol
LogP3.93
Rot. Bonds15

About 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 71720442) has the molecular formula C43H48N6O6 and a molecular weight of 744.89 g/mol. Its IUPAC name is 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID71720442
Molecular FormulaC43H48N6O6
Molecular Weight744.89 g/mol
Exact Mass744.36
IUPAC Name5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCn4cc(CCN)c5cc(O)ccc54)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C43H48N6O6/c1-47(2)29-9-13-33-38(23-29)55-39-24-30(48(3)4)10-14-34(39)41(33)32-12-8-27(22-36(32)43(53)54)42(52)46-20-7-5-6-19-45-40(51)17-21-49-26-28(16-18-44)35-25-31(50)11-15-37(35)49/h8-15,22-26H,5-7,16-21,44H2,1-4H3,(H3-,45,46,50,51,52,53,54)
InChIKeyFBGLUXQASNAMOM-UHFFFAOYSA-N
XLogP3.93
TPSA168.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.89
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 71720442) is 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCn4cc(CCN)c5cc(O)ccc54)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is FBGLUXQASNAMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O6/c1-47(2)29-9-13-33-38(23-29)55-39-24-30(48(3)4)10-14-34(39)41(33)32-12-8-27(22-36(32)43(53)54)42(52)46-20-7-5-6-19-45-40(51)17-21-49-26-28(16-18-44)35-25-31(50)11-15-37(35)49/h8-15,22-26H,5-7,16-21,44H2,1-4H3,(H3-,45,46,50,51,52,53,54).
What are the key properties of 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 744.89 g/mol, XLogP of 3.93, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]propanoylamino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 71720442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).