[methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite

C22H17F3N4O4S — CID 174905768

IUPAC[methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite
SMILESCN(OS(=O)O)c1ccc2cc(C(=O)Nc3cccc(-c4cnccc4C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C22H17F3N4O4S/c1-29(33-34(31)32)16-6-5-14-10-20(28-19(14)11-16)21(30)27-15-4-2-3-13(9-15)17-12-26-8-7-18(17)22(23,24)25/h2-12,28H,1H3,(H,27,30)(H,31,32)
InChIKeyRIPICGZRFKGILH-UHFFFAOYSA-N
MW490.46 g/mol
LogP5.01
Rot. Bonds6

About [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite

[methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite (PubChem CID 174905768) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite.

Molecular Properties

Compound Name[methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite
PubChem CID174905768
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name[methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite
SMILESCN(OS(=O)O)c1ccc2cc(C(=O)Nc3cccc(-c4cnccc4C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C22H17F3N4O4S/c1-29(33-34(31)32)16-6-5-14-10-20(28-19(14)11-16)21(30)27-15-4-2-3-13(9-15)17-12-26-8-7-18(17)22(23,24)25/h2-12,28H,1H3,(H,27,30)(H,31,32)
InChIKeyRIPICGZRFKGILH-UHFFFAOYSA-N
XLogP5.01
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite?
The IUPAC name of [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite (CID 174905768) is [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite.
What is the SMILES notation for [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite?
The canonical SMILES for [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite is CN(OS(=O)O)c1ccc2cc(C(=O)Nc3cccc(-c4cnccc4C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite?
The InChIKey is RIPICGZRFKGILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-29(33-34(31)32)16-6-5-14-10-20(28-19(14)11-16)21(30)27-15-4-2-3-13(9-15)17-12-26-8-7-18(17)22(23,24)25/h2-12,28H,1H3,(H,27,30)(H,31,32).
What are the key properties of [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite?
[methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite has a molecular weight of 490.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]carbamoyl]-1H-indol-6-yl]amino] hydrogen sulfite is sourced from PubChem (CID 174905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).