5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C37H30BBrN8O4 — CID 157053911

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESBrc1cnc2[nH]ccc2c1.[C-]#[N+]c1ccc2[nH]c(-c3cnc4[nH]ccc4c3)cc2c1.[C-]#[N+]c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C16H10N4.C14H15BN2O4.C7H5BrN2/c1-17-13-2-3-14-11(7-13)8-15(20-14)12-6-10-4-5-18-16(10)19-9-12;1-14(2,3)21-13(18)17-11-6-5-10(16-4)7-9(11)8-12(17)15(19)20;8-6-3-5-1-2-9-7(5)10-4-6/h2-9,20H,(H,18,19);5-8,19-20H,1-3H3;1-4H,(H,9,10)
InChIKeyAANHNVQKRFDZIL-UHFFFAOYSA-N
MW741.42 g/mol
LogP8.24
Rot. Bonds2

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 157053911) has the molecular formula C37H30BBrN8O4 and a molecular weight of 741.42 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID157053911
Molecular FormulaC37H30BBrN8O4
Molecular Weight741.42 g/mol
Exact Mass740.17
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESBrc1cnc2[nH]ccc2c1.[C-]#[N+]c1ccc2[nH]c(-c3cnc4[nH]ccc4c3)cc2c1.[C-]#[N+]c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C16H10N4.C14H15BN2O4.C7H5BrN2/c1-17-13-2-3-14-11(7-13)8-15(20-14)12-6-10-4-5-18-16(10)19-9-12;1-14(2,3)21-13(18)17-11-6-5-10(16-4)7-9(11)8-12(17)15(19)20;8-6-3-5-1-2-9-7(5)10-4-6/h2-9,20H,(H,18,19);5-8,19-20H,1-3H3;1-4H,(H,9,10)
InChIKeyAANHNVQKRFDZIL-UHFFFAOYSA-N
XLogP8.24
TPSA153.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.42
LogP ≤ 58.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid with MolForge

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Related Compounds

3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 161616387
4-[4-(1H-Indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 11633369
tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58893311
4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58893485
4-[5-(4-Benzylamino-5-bromo-pyrimidin-2-ylamino)-1H-indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 60124290
[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indol-5-yl]-carbamic acid tert-butyl ester
CID 68513183
tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
CID 70670545
1-[4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 71191264
CID 89355889
CID 89355889
prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89358668
4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-prop-1-en-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 89358839
tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
CID 138711251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 157053911) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is Brc1cnc2[nH]ccc2c1.[C-]#[N+]c1ccc2[nH]c(-c3cnc4[nH]ccc4c3)cc2c1.[C-]#[N+]c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is AANHNVQKRFDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4.C14H15BN2O4.C7H5BrN2/c1-17-13-2-3-14-11(7-13)8-15(20-14)12-6-10-4-5-18-16(10)19-9-12;1-14(2,3)21-13(18)17-11-6-5-10(16-4)7-9(11)8-12(17)15(19)20;8-6-3-5-1-2-9-7(5)10-4-6/h2-9,20H,(H,18,19);5-8,19-20H,1-3H3;1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 741.42 g/mol, XLogP of 8.24, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(5-isocyano-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridine;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 157053911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).