tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate

C25H21FN4O2 — CID 21048676

IUPACtert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccnc(F)c4)ccc23)cc2ccccc21
InChIInChI=1S/C25H21FN4O2/c1-25(2,3)32-24(31)30-20-7-5-4-6-17(20)13-21(30)23-18-9-8-15(12-19(18)28-29-23)16-10-11-27-22(26)14-16/h4-14H,1-3H3,(H,28,29)
InChIKeySUOBPEXNMFULLD-UHFFFAOYSA-N
MW428.47 g/mol
LogP6.17
Rot. Bonds2

About tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate

tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate (PubChem CID 21048676) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
PubChem CID21048676
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Nametert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccnc(F)c4)ccc23)cc2ccccc21
InChIInChI=1S/C25H21FN4O2/c1-25(2,3)32-24(31)30-20-7-5-4-6-17(20)13-21(30)23-18-9-8-15(12-19(18)28-29-23)16-10-11-27-22(26)14-16/h4-14H,1-3H3,(H,28,29)
InChIKeySUOBPEXNMFULLD-UHFFFAOYSA-N
XLogP6.17
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-({2-[6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559060
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
6-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-1H-indazole
CID 25093328
N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
CID 121277778
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
N-[(3,5-difluorophenyl)methyl]-N-methyl-3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-5-amine
CID 156734078
N-(3,5-difluorophenyl)-N-methyl-3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-5-amine
CID 156734125
5-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]-1H-pyrazole-3-carboxamide
CID 9933361
1-(2-fluorophenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16188755
3-(2-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-indol-6-yl)-N,N-dimethylprop-2-yn-1-amine
CID 136030633
1-(4-(3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-ylamino)piperidin-1-yl)ethanone
CID 136030710
2-(2-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-indol-6-yl)-N,N-dimethylethanamine
CID 136141592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate (CID 21048676) is tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccnc(F)c4)ccc23)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate?
The InChIKey is SUOBPEXNMFULLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-25(2,3)32-24(31)30-20-7-5-4-6-17(20)13-21(30)23-18-9-8-15(12-19(18)28-29-23)16-10-11-27-22(26)14-16/h4-14H,1-3H3,(H,28,29).
What are the key properties of tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate?
tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 21048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).