[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C24H28N2O8S2 — CID 3475063

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H28N2O8S2/c1-3-25(18-11-13-35(29,30)16-18)23(27)15-34-24(28)20-14-19(8-9-22(20)33-2)36(31,32)26-12-10-17-6-4-5-7-21(17)26/h4-9,14,18H,3,10-13,15-16H2,1-2H3
InChIKeyYJBMWQFRTRCKMD-UHFFFAOYSA-N
MW536.63 g/mol
LogP1.64
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 3475063) has the molecular formula C24H28N2O8S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID3475063
Molecular FormulaC24H28N2O8S2
Molecular Weight536.63 g/mol
Exact Mass536.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H28N2O8S2/c1-3-25(18-11-13-35(29,30)16-18)23(27)15-34-24(28)20-14-19(8-9-22(20)33-2)36(31,32)26-12-10-17-6-4-5-7-21(17)26/h4-9,14,18H,3,10-13,15-16H2,1-2H3
InChIKeyYJBMWQFRTRCKMD-UHFFFAOYSA-N
XLogP1.64
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 3475063) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is YJBMWQFRTRCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8S2/c1-3-25(18-11-13-35(29,30)16-18)23(27)15-34-24(28)20-14-19(8-9-22(20)33-2)36(31,32)26-12-10-17-6-4-5-7-21(17)26/h4-9,14,18H,3,10-13,15-16H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 536.63 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 3475063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).