1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one

C19H22N2O4S — CID 9281272

IUPAC1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one
SMILESCOCCN(CN1C(=O)c2cccc3cccc1c23)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O4S/c1-25-10-9-20(15-8-11-26(23,24)12-15)13-21-17-7-3-5-14-4-2-6-16(18(14)17)19(21)22/h2-7,15H,8-13H2,1H3/t15-/m0/s1
InChIKeyDLVWVFDUGUSMRR-HNNXBMFYSA-N
MW374.46 g/mol
LogP1.89
Rot. Bonds6

About 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one

1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one (PubChem CID 9281272) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one
PubChem CID9281272
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one
SMILESCOCCN(CN1C(=O)c2cccc3cccc1c23)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O4S/c1-25-10-9-20(15-8-11-26(23,24)12-15)13-21-17-7-3-5-14-4-2-6-16(18(14)17)19(21)22/h2-7,15H,8-13H2,1H3/t15-/m0/s1
InChIKeyDLVWVFDUGUSMRR-HNNXBMFYSA-N
XLogP1.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one (CID 9281272) is 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one is COCCN(CN1C(=O)c2cccc3cccc1c23)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one?
The InChIKey is DLVWVFDUGUSMRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-10-9-20(15-8-11-26(23,24)12-15)13-21-17-7-3-5-14-4-2-6-16(18(14)17)19(21)22/h2-7,15H,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one?
1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one has a molecular weight of 374.46 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 9281272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).