4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C22H17BrN4O3S — CID 58933374

IUPAC4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2[nH]cc(-c3cc4c(Br)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C22H17BrN4O3S/c1-13-3-6-15(7-4-13)31(28,29)27-20(10-17-21(23)25-12-26-22(17)27)18-11-24-19-8-5-14(30-2)9-16(18)19/h3-12,24H,1-2H3
InChIKeyWLKJVPDULCIGGQ-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.90
Rot. Bonds4

About 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 58933374) has the molecular formula C22H17BrN4O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID58933374
Molecular FormulaC22H17BrN4O3S
Molecular Weight497.37 g/mol
Exact Mass496.02
IUPAC Name4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2[nH]cc(-c3cc4c(Br)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C22H17BrN4O3S/c1-13-3-6-15(7-4-13)31(28,29)27-20(10-17-21(23)25-12-26-22(17)27)18-11-24-19-8-5-14(30-2)9-16(18)19/h3-12,24H,1-2H3
InChIKeyWLKJVPDULCIGGQ-UHFFFAOYSA-N
XLogP4.90
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328397
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(5-methoxy-1H-indol-3-yl)ethyl)-
CID 3001141
N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3233232
4-[5-(5-methoxy-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206869
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328398
4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
CID 155289126
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-(2-methylphenyl)pyrimidin-4-amine
CID 3232650
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrimidin-4-amine
CID 3232672
5-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3232824
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)quinazolin-4-amine
CID 3232949
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3232996
6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3233128

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 58933374) is 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is COc1ccc2[nH]cc(-c3cc4c(Br)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is WLKJVPDULCIGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O3S/c1-13-3-6-15(7-4-13)31(28,29)27-20(10-17-21(23)25-12-26-22(17)27)18-11-24-19-8-5-14(30-2)9-16(18)19/h3-12,24H,1-2H3.
What are the key properties of 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 497.37 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(5-methoxy-1H-indol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58933374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).