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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-bromo-1H-indazol-3-yl)pyrimidin-2-amine
CID 170898403
4-(2-methyl-1H-indol-3-yl)pyrimidin-2-amine
CID 67553522
4-(9H-pyrido[2,3-b]indol-6-yl)pyrimidin-2-amine
CID 70911517
5-(2-aminopyrimidin-4-yl)-2-(5-bromo-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid
CID 70979559
4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane
CID 159505569
8-(2-aminopyrimidin-4-yl)-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68935708
[5-bromo-2-(4-bromophenyl)-1H-indol-3-yl] N,N-diethylcarbamodithioate
CID 15323641
5-bromo-3-[5-(4-bromophenyl)-4-phenyl-1H-imidazol-2-yl]-2-methyl-1H-indole
CID 118602056
3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-2-methyl-1H-indole;5-bromo-3-(4,5-dipyridin-2-yl-1H-imidazol-2-yl)-1H-indole;3-(4,5-dipyridin-2-yl-1H-imidazol-2-yl)-2-methyl-1H-indole
CID 158769518
4-(5-bromo-3-pyridinyl)pyrimidin-2-amine
CID 53426314
4-(1H-indazol-5-yl)pyrimidin-2-amine
CID 54420708
4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine
CID 25114879

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).