4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione

C17H21BrN2O4S — CID 18275962

IUPAC4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione
SMILESCC(C)CN(CN1C(=O)C(=O)c2c(Br)cccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21BrN2O4S/c1-11(2)8-19(12-6-7-25(23,24)9-12)10-20-14-5-3-4-13(18)15(14)16(21)17(20)22/h3-5,11-12H,6-10H2,1-2H3
InChIKeyBYPRLVVDZYDYPA-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.08
Rot. Bonds5

About 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione

4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione (PubChem CID 18275962) has the molecular formula C17H21BrN2O4S and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione
PubChem CID18275962
Molecular FormulaC17H21BrN2O4S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Name4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione
SMILESCC(C)CN(CN1C(=O)C(=O)c2c(Br)cccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21BrN2O4S/c1-11(2)8-19(12-6-7-25(23,24)9-12)10-20-14-5-3-4-13(18)15(14)16(21)17(20)22/h3-5,11-12H,6-10H2,1-2H3
InChIKeyBYPRLVVDZYDYPA-UHFFFAOYSA-N
XLogP2.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione with MolForge

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Related Compounds

8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18142259
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]benzo[cd]indol-2-one
CID 9281272
3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605440
4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
CID 65014892
4-bromo-1-(2-ethoxyethyl)indole-2,3-dione
CID 43457243
2-(4-bromo-2,3-dioxoindol-1-yl)acetic acid
CID 16777655
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione
CID 18275178
1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
CID 24605501
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione (CID 18275962) is 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione is CC(C)CN(CN1C(=O)C(=O)c2c(Br)cccc21)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione?
The InChIKey is BYPRLVVDZYDYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4S/c1-11(2)8-19(12-6-7-25(23,24)9-12)10-20-14-5-3-4-13(18)15(14)16(21)17(20)22/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione?
4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione has a molecular weight of 429.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione is sourced from PubChem (CID 18275962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).