5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C36H34BBrCl2N8O2 — CID 159828930

IUPAC5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESNc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c[nH]c2cc1C
InChIInChI=1S/C16H19BN2O2.C15H11ClN4.C5H4BrClN2/c1-10-7-14-11(8-13(10)18-6)12(9-19-14)17-20-15(2,3)16(4,5)21-17;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;6-3-1-9-2-4(8)5(3)7/h7-9,19H,1-5H3;3-7,20H,17H2,1H3;1-2H,8H2
InChIKeyNNEZHKWPVRQDHV-UHFFFAOYSA-N
MW772.34 g/mol
LogP9.73
Rot. Bonds2

About 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159828930) has the molecular formula C36H34BBrCl2N8O2 and a molecular weight of 772.34 g/mol. Its IUPAC name is 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID159828930
Molecular FormulaC36H34BBrCl2N8O2
Molecular Weight772.34 g/mol
Exact Mass770.15
IUPAC Name5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESNc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c[nH]c2cc1C
InChIInChI=1S/C16H19BN2O2.C15H11ClN4.C5H4BrClN2/c1-10-7-14-11(8-13(10)18-6)12(9-19-14)17-20-15(2,3)16(4,5)21-17;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;6-3-1-9-2-4(8)5(3)7/h7-9,19H,1-5H3;3-7,20H,17H2,1H3;1-2H,8H2
InChIKeyNNEZHKWPVRQDHV-UHFFFAOYSA-N
XLogP9.73
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.34
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Related Compounds

6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157174981
2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 157415054
Bis(4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 157559475
5-[3-(5-Amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;5-bromo-4-chloropyridin-3-amine;5-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1-methylpyridin-2-one
CID 157712645
5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 157777583
5-bromo-4-chloropyridin-3-amine;cis-(1S,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;cis-(1S,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 157777584
5-Bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 158196016
3-Bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158755277
3-[3-(5-Amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile
CID 159020136
1-bromoisoquinoline;2-quinolin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 159142379
4-[3-(5-Amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide
CID 159509303
3-[3-[5-Amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol
CID 159576880

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159828930) is 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c[nH]c2cc1C.
What is the InChIKey of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is NNEZHKWPVRQDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O2.C15H11ClN4.C5H4BrClN2/c1-10-7-14-11(8-13(10)18-6)12(9-19-14)17-20-15(2,3)16(4,5)21-17;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;6-3-1-9-2-4(8)5(3)7/h7-9,19H,1-5H3;3-7,20H,17H2,1H3;1-2H,8H2.
What are the key properties of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 772.34 g/mol, XLogP of 9.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159828930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).