[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate

C29H25F3N2O7S — CID 101369789

IUPAC[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate
SMILESCC/C=C(\C(=O)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F)c1cccc2c1NC(=O)C21OCCO1
InChIInChI=1S/C29H25F3N2O7S/c1-2-9-21(20-12-8-13-22-25(20)33-27(36)28(22)39-16-17-40-28)26(35)34(18-19-10-4-3-5-11-19)23-14-6-7-15-24(23)41-42(37,38)29(30,31)32/h3-15H,2,16-18H2,1H3,(H,33,36)/b21-9-
InChIKeyOYPATIXKCMSYOJ-NKVSQWTQSA-N
MW602.59 g/mol
LogP5.09
Rot. Bonds8

About [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate

[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate (PubChem CID 101369789) has the molecular formula C29H25F3N2O7S and a molecular weight of 602.59 g/mol. Its IUPAC name is [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate
PubChem CID101369789
Molecular FormulaC29H25F3N2O7S
Molecular Weight602.59 g/mol
Exact Mass602.13
IUPAC Name[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate
SMILESCC/C=C(\C(=O)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F)c1cccc2c1NC(=O)C21OCCO1
InChIInChI=1S/C29H25F3N2O7S/c1-2-9-21(20-12-8-13-22-25(20)33-27(36)28(22)39-16-17-40-28)26(35)34(18-19-10-4-3-5-11-19)23-14-6-7-15-24(23)41-42(37,38)29(30,31)32/h3-15H,2,16-18H2,1H3,(H,33,36)/b21-9-
InChIKeyOYPATIXKCMSYOJ-NKVSQWTQSA-N
XLogP5.09
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate (CID 101369789) is [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate is CC/C=C(\C(=O)N(Cc1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F)c1cccc2c1NC(=O)C21OCCO1.
What is the InChIKey of [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate?
The InChIKey is OYPATIXKCMSYOJ-NKVSQWTQSA-N. The full InChI is InChI=1S/C29H25F3N2O7S/c1-2-9-21(20-12-8-13-22-25(20)33-27(36)28(22)39-16-17-40-28)26(35)34(18-19-10-4-3-5-11-19)23-14-6-7-15-24(23)41-42(37,38)29(30,31)32/h3-15H,2,16-18H2,1H3,(H,33,36)/b21-9-.
What are the key properties of [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate?
[2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate has a molecular weight of 602.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(Z)-2-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)pent-2-enoyl]amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 101369789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).