2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C35H40F3N5O6S — CID 67147440

IUPAC2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCCN(C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H39N5O4S.C2HF3O2/c1-24-9-11-26(12-10-24)43(39,40)38-30(20-25-8-5-13-34-33(25)38)28-23-37(17-7-16-36-15-6-14-35(2)18-19-36)29-22-32(42-4)31(41-3)21-27(28)29;3-2(4,5)1(6)7/h5,8-13,20-23H,6-7,14-19H2,1-4H3;(H,6,7)
InChIKeyFSAZEONFAXDJLG-UHFFFAOYSA-N
MW715.80 g/mol
LogP5.88
Rot. Bonds9

About 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 67147440) has the molecular formula C35H40F3N5O6S and a molecular weight of 715.80 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID67147440
Molecular FormulaC35H40F3N5O6S
Molecular Weight715.80 g/mol
Exact Mass715.27
IUPAC Name2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCCN(C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H39N5O4S.C2HF3O2/c1-24-9-11-26(12-10-24)43(39,40)38-30(20-25-8-5-13-34-33(25)38)28-23-37(17-7-16-36-15-6-14-35(2)18-19-36)29-22-32(42-4)31(41-3)21-27(28)29;3-2(4,5)1(6)7/h5,8-13,20-23H,6-7,14-19H2,1-4H3;(H,6,7)
InChIKeyFSAZEONFAXDJLG-UHFFFAOYSA-N
XLogP5.88
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 67147440) is 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCCN(C)CC3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FSAZEONFAXDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S.C2HF3O2/c1-24-9-11-26(12-10-24)43(39,40)38-30(20-25-8-5-13-34-33(25)38)28-23-37(17-7-16-36-15-6-14-35(2)18-19-36)29-22-32(42-4)31(41-3)21-27(28)29;3-2(4,5)1(6)7/h5,8-13,20-23H,6-7,14-19H2,1-4H3;(H,6,7).
What are the key properties of 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 715.80 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethoxy-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]indol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67147440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).