5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide

C15H17BrN2O3S — CID 59332646

IUPAC5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(Br)cc2c(CC3CCS(=O)(=O)CC3)c[nH]c12
InChIInChI=1S/C15H17BrN2O3S/c16-11-6-12-10(5-9-1-3-22(20,21)4-2-9)8-18-14(12)13(7-11)15(17)19/h6-9,18H,1-5H2,(H2,17,19)
InChIKeyZPADHJNPIOXIKZ-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.40
Rot. Bonds3

About 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide

5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide (PubChem CID 59332646) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide
PubChem CID59332646
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(Br)cc2c(CC3CCS(=O)(=O)CC3)c[nH]c12
InChIInChI=1S/C15H17BrN2O3S/c16-11-6-12-10(5-9-1-3-22(20,21)4-2-9)8-18-14(12)13(7-11)15(17)19/h6-9,18H,1-5H2,(H2,17,19)
InChIKeyZPADHJNPIOXIKZ-UHFFFAOYSA-N
XLogP2.40
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide?
The IUPAC name of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide (CID 59332646) is 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide is NC(=O)c1cc(Br)cc2c(CC3CCS(=O)(=O)CC3)c[nH]c12.
What is the InChIKey of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide?
The InChIKey is ZPADHJNPIOXIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c16-11-6-12-10(5-9-1-3-22(20,21)4-2-9)8-18-14(12)13(7-11)15(17)19/h6-9,18H,1-5H2,(H2,17,19).
What are the key properties of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide?
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide has a molecular weight of 385.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 59332646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).