[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate

C28H24F3N3O5S — CID 10030944

IUPAC[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCCC(COS(=O)(=O)C(F)(F)F)C4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H24F3N3O5S/c1-33-14-19(17-8-2-4-10-20(17)33)24-25(27(36)32-26(24)35)23-18-9-3-5-11-21(18)34-12-6-7-16(13-22(23)34)15-39-40(37,38)28(29,30)31/h2-5,8-11,14,16H,6-7,12-13,15H2,1H3,(H,32,35,36)
InChIKeyZUCFKUVCKXPHLK-UHFFFAOYSA-N
MW571.58 g/mol
LogP4.52
Rot. Bonds5

About [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate

[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate (PubChem CID 10030944) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate
PubChem CID10030944
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC Name[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCCC(COS(=O)(=O)C(F)(F)F)C4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H24F3N3O5S/c1-33-14-19(17-8-2-4-10-20(17)33)24-25(27(36)32-26(24)35)23-18-9-3-5-11-21(18)34-12-6-7-16(13-22(23)34)15-39-40(37,38)28(29,30)31/h2-5,8-11,14,16H,6-7,12-13,15H2,1H3,(H,32,35,36)
InChIKeyZUCFKUVCKXPHLK-UHFFFAOYSA-N
XLogP4.52
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate (CID 10030944) is [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate is Cn1cc(C2=C(c3c4n(c5ccccc35)CCCC(COS(=O)(=O)C(F)(F)F)C4)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate?
The InChIKey is ZUCFKUVCKXPHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-33-14-19(17-8-2-4-10-20(17)33)24-25(27(36)32-26(24)35)23-18-9-3-5-11-21(18)34-12-6-7-16(13-22(23)34)15-39-40(37,38)28(29,30)31/h2-5,8-11,14,16H,6-7,12-13,15H2,1H3,(H,32,35,36).
What are the key properties of [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate?
[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate has a molecular weight of 571.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10030944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).