3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate

C34H39BrN6O4 — CID 160609741

IUPAC3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
SMILESCOC(=O)CBr.[C-]#[N+]c1ccc2c(C3CCCCC3)c[nH]c2n1.[C-]#[N+]c1ccc2c(C3CCCCC3)cn(CC(=O)OC)c2n1
InChIInChI=1S/C17H19N3O2.C14H15N3.C3H5BrO2/c1-18-15-9-8-13-14(12-6-4-3-5-7-12)10-20(17(13)19-15)11-16(21)22-2;1-15-13-8-7-11-12(9-16-14(11)17-13)10-5-3-2-4-6-10;1-6-3(5)2-4/h8-10,12H,3-7,11H2,2H3;7-10H,2-6H2,(H,16,17);2H2,1H3
InChIKeyRFIWRJAVQUBKFE-UHFFFAOYSA-N
MW675.63 g/mol
LogP8.52
Rot. Bonds5

About 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate

3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate (PubChem CID 160609741) has the molecular formula C34H39BrN6O4 and a molecular weight of 675.63 g/mol. Its IUPAC name is 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate.

Molecular Properties

Compound Name3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
PubChem CID160609741
Molecular FormulaC34H39BrN6O4
Molecular Weight675.63 g/mol
Exact Mass674.22
IUPAC Name3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
SMILESCOC(=O)CBr.[C-]#[N+]c1ccc2c(C3CCCCC3)c[nH]c2n1.[C-]#[N+]c1ccc2c(C3CCCCC3)cn(CC(=O)OC)c2n1
InChIInChI=1S/C17H19N3O2.C14H15N3.C3H5BrO2/c1-18-15-9-8-13-14(12-6-4-3-5-7-12)10-20(17(13)19-15)11-16(21)22-2;1-15-13-8-7-11-12(9-16-14(11)17-13)10-5-3-2-4-6-10;1-6-3(5)2-4/h8-10,12H,3-7,11H2,2H3;7-10H,2-6H2,(H,16,17);2H2,1H3
InChIKeyRFIWRJAVQUBKFE-UHFFFAOYSA-N
XLogP8.52
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate with MolForge

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Related Compounds

4-[1-(morpholin-4-ylmethyl)pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 86287808
1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-b]pyridine
CID 88904637
ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate
CID 139552457
ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate
CID 139553310
methyl 2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
CID 163906672
bis(N,N-dimethylformamide);bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile);bis(rhodium(2+));tetraacetate
CID 139156749
(4-{5-[6-(6-Methyl-pyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-pyridin-3-yl}-benzylamino)-acetic acid methyl ester
CID 44193862
methyl 2-[methyl-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetate
CID 44194071
methyl 2-[methyl-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetate
CID 44194161
Methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
CID 58826604
tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 68757070
(3-{5-[6-(6-methyl-pyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-pyridin-3-yl}-benzylamino)-acetic acid methyl ester
CID 68932169

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
The IUPAC name of 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate (CID 160609741) is 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate.
What is the SMILES notation for 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
The canonical SMILES for 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate is COC(=O)CBr.[C-]#[N+]c1ccc2c(C3CCCCC3)c[nH]c2n1.[C-]#[N+]c1ccc2c(C3CCCCC3)cn(CC(=O)OC)c2n1.
What is the InChIKey of 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
The InChIKey is RFIWRJAVQUBKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C14H15N3.C3H5BrO2/c1-18-15-9-8-13-14(12-6-4-3-5-7-12)10-20(17(13)19-15)11-16(21)22-2;1-15-13-8-7-11-12(9-16-14(11)17-13)10-5-3-2-4-6-10;1-6-3(5)2-4/h8-10,12H,3-7,11H2,2H3;7-10H,2-6H2,(H,16,17);2H2,1H3.
What are the key properties of 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate has a molecular weight of 675.63 g/mol, XLogP of 8.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-bromoacetate;methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate is sourced from PubChem (CID 160609741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).