4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole

C39H25Br2N9S — CID 159752422

IUPAC4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole
SMILES[C-]#[N+]c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccnc(N)n2)cc1.[C-]#[N+]c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccnc(SC)n2)cc1
InChIInChI=1S/C20H13BrN4S.C19H12BrN5/c1-22-14-6-3-12(4-7-14)19-18(17-9-10-23-20(25-17)26-2)15-11-13(21)5-8-16(15)24-19;1-22-13-5-2-11(3-6-13)18-17(16-8-9-23-19(21)25-16)14-10-12(20)4-7-15(14)24-18/h3-11,24H,2H3;2-10,24H,(H2,21,23,25)
InChIKeyNDUVECQNUSQEHS-UHFFFAOYSA-N
MW811.57 g/mol
LogP11.51
Rot. Bonds5

About 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole

4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole (PubChem CID 159752422) has the molecular formula C39H25Br2N9S and a molecular weight of 811.57 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole.

Molecular Properties

Compound Name4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole
PubChem CID159752422
Molecular FormulaC39H25Br2N9S
Molecular Weight811.57 g/mol
Exact Mass809.03
IUPAC Name4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole
SMILES[C-]#[N+]c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccnc(N)n2)cc1.[C-]#[N+]c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccnc(SC)n2)cc1
InChIInChI=1S/C20H13BrN4S.C19H12BrN5/c1-22-14-6-3-12(4-7-14)19-18(17-9-10-23-20(25-17)26-2)15-11-13(21)5-8-16(15)24-19;1-22-13-5-2-11(3-6-13)18-17(16-8-9-23-19(21)25-16)14-10-12(20)4-7-15(14)24-18/h3-11,24H,2H3;2-10,24H,(H2,21,23,25)
InChIKeyNDUVECQNUSQEHS-UHFFFAOYSA-N
XLogP11.51
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.57
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole?
The IUPAC name of 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole (CID 159752422) is 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole.
What is the SMILES notation for 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole?
The canonical SMILES for 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole is [C-]#[N+]c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccnc(N)n2)cc1.[C-]#[N+]c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccnc(SC)n2)cc1.
What is the InChIKey of 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole?
The InChIKey is NDUVECQNUSQEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4S.C19H12BrN5/c1-22-14-6-3-12(4-7-14)19-18(17-9-10-23-20(25-17)26-2)15-11-13(21)5-8-16(15)24-19;1-22-13-5-2-11(3-6-13)18-17(16-8-9-23-19(21)25-16)14-10-12(20)4-7-15(14)24-18/h3-11,24H,2H3;2-10,24H,(H2,21,23,25).
What are the key properties of 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole?
4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole has a molecular weight of 811.57 g/mol, XLogP of 11.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(4-isocyanophenyl)-1H-indol-3-yl]pyrimidin-2-amine;5-bromo-2-(4-isocyanophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-indole is sourced from PubChem (CID 159752422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).