3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine

C20H16BrClN4O2S — CID 141441833

IUPAC3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine
SMILESCN(Cc1cn(S(=O)(=O)c2cccnc2)c2ccccc12)c1ccnc(Cl)c1Br
InChIInChI=1S/C20H16BrClN4O2S/c1-25(18-8-10-24-20(22)19(18)21)12-14-13-26(17-7-3-2-6-16(14)17)29(27,28)15-5-4-9-23-11-15/h2-11,13H,12H2,1H3
InChIKeyMJEMFKPPKIDXOA-UHFFFAOYSA-N
MW491.80 g/mol
LogP4.72
Rot. Bonds5

About 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine

3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine (PubChem CID 141441833) has the molecular formula C20H16BrClN4O2S and a molecular weight of 491.80 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine
PubChem CID141441833
Molecular FormulaC20H16BrClN4O2S
Molecular Weight491.80 g/mol
Exact Mass489.99
IUPAC Name3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine
SMILESCN(Cc1cn(S(=O)(=O)c2cccnc2)c2ccccc12)c1ccnc(Cl)c1Br
InChIInChI=1S/C20H16BrClN4O2S/c1-25(18-8-10-24-20(22)19(18)21)12-14-13-26(17-7-3-2-6-16(14)17)29(27,28)15-5-4-9-23-11-15/h2-11,13H,12H2,1H3
InChIKeyMJEMFKPPKIDXOA-UHFFFAOYSA-N
XLogP4.72
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine?
The IUPAC name of 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine (CID 141441833) is 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine?
The canonical SMILES for 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine is CN(Cc1cn(S(=O)(=O)c2cccnc2)c2ccccc12)c1ccnc(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine?
The InChIKey is MJEMFKPPKIDXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O2S/c1-25(18-8-10-24-20(22)19(18)21)12-14-13-26(17-7-3-2-6-16(14)17)29(27,28)15-5-4-9-23-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine?
3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine has a molecular weight of 491.80 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-methyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 141441833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).