2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid

C35H42F3N5O8S — CID 67147472

IUPAC2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCNCCCN(CCO)CCO)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H41N5O6S.C2HF3O2/c1-24-7-9-26(10-8-24)45(41,42)38-30(20-25-6-4-12-35-33(25)38)28-23-37(29-22-32(44-3)31(43-2)21-27(28)29)15-13-34-11-5-14-36(16-18-39)17-19-40;3-2(4,5)1(6)7/h4,6-10,12,20-23,34,39-40H,5,11,13-19H2,1-3H3;(H,6,7)
InChIKeyYWWLUFJARPVAKB-UHFFFAOYSA-N
MW749.81 g/mol
LogP4.12
Rot. Bonds16

About 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid

2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 67147472) has the molecular formula C35H42F3N5O8S and a molecular weight of 749.81 g/mol. Its IUPAC name is 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid
PubChem CID67147472
Molecular FormulaC35H42F3N5O8S
Molecular Weight749.81 g/mol
Exact Mass749.27
IUPAC Name2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCNCCCN(CCO)CCO)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H41N5O6S.C2HF3O2/c1-24-7-9-26(10-8-24)45(41,42)38-30(20-25-6-4-12-35-33(25)38)28-23-37(29-22-32(44-3)31(43-2)21-27(28)29)15-13-34-11-5-14-36(16-18-39)17-19-40;3-2(4,5)1(6)7/h4,6-10,12,20-23,34,39-40H,5,11,13-19H2,1-3H3;(H,6,7)
InChIKeyYWWLUFJARPVAKB-UHFFFAOYSA-N
XLogP4.12
TPSA168.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.81
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid (CID 67147472) is 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCNCCCN(CCO)CCO)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is YWWLUFJARPVAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6S.C2HF3O2/c1-24-7-9-26(10-8-24)45(41,42)38-30(20-25-6-4-12-35-33(25)38)28-23-37(29-22-32(44-3)31(43-2)21-27(28)29)15-13-34-11-5-14-36(16-18-39)17-19-40;3-2(4,5)1(6)7/h4,6-10,12,20-23,34,39-40H,5,11,13-19H2,1-3H3;(H,6,7).
What are the key properties of 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid?
2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 749.81 g/mol, XLogP of 4.12, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]ethylamino]propyl-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).