1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid

C13H10ClN3O3S — CID 170992963

IUPAC1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid
SMILESCc1cnc(Cl)nc1-n1cc(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C13H10ClN3O3S/c1-8-6-15-13(14)16-12(8)17-7-11(21(18,19)20)9-4-2-3-5-10(9)17/h2-7H,1H3,(H,18,19,20)
InChIKeyAGCNTDPCKABWSY-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.63
Rot. Bonds2

About 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid

1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid (PubChem CID 170992963) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid.

Molecular Properties

Compound Name1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid
PubChem CID170992963
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid
SMILESCc1cnc(Cl)nc1-n1cc(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C13H10ClN3O3S/c1-8-6-15-13(14)16-12(8)17-7-11(21(18,19)20)9-4-2-3-5-10(9)17/h2-7H,1H3,(H,18,19,20)
InChIKeyAGCNTDPCKABWSY-UHFFFAOYSA-N
XLogP2.63
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylpyrrol-3-yl]methanol
CID 58513697
3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid
CID 175157801
2-chloro-5-methyl-4-(4-phenylpyrazol-1-yl)pyrimidine
CID 79073316
3-methylindole-1-sulfonic acid
CID 66799949
2,4-dichloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-5-methylbenzenesulfonamide
CID 90535215
2-chloro-5-methyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidine
CID 86637341
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
1-methylindole-3-sulfonyl chloride
CID 55280184
2-chloro-4-(3-methylindazol-1-yl)pyrimidine-5-carbonitrile
CID 155324468
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole
CID 70700794
2-methylbenzenesulfonic acid
CID 6925
1-(2-chloro-5-methylpyrimidin-4-yl)-2-methyl-2,3-dihydroindole
CID 79075954

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid?
The IUPAC name of 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid (CID 170992963) is 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid.
What is the SMILES notation for 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid?
The canonical SMILES for 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid is Cc1cnc(Cl)nc1-n1cc(S(=O)(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid?
The InChIKey is AGCNTDPCKABWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-8-6-15-13(14)16-12(8)17-7-11(21(18,19)20)9-4-2-3-5-10(9)17/h2-7H,1H3,(H,18,19,20).
What are the key properties of 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid?
1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid has a molecular weight of 323.76 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylpyrimidin-4-yl)indole-3-sulfonic acid is sourced from PubChem (CID 170992963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).