tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

C26H28BrFN4O2 — CID 59646572

IUPACtert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C26H28BrFN4O2/c1-26(2,3)34-25(33)32-22-7-4-16(15-31-10-8-19(28)9-11-31)12-17(22)13-23(32)24-20-6-5-18(27)14-21(20)29-30-24/h4-7,12-14,19H,8-11,15H2,1-3H3,(H,29,30)
InChIKeyZVVJBMFYJNRDSM-UHFFFAOYSA-N
MW527.44 g/mol
LogP6.66
Rot. Bonds3

About tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (PubChem CID 59646572) has the molecular formula C26H28BrFN4O2 and a molecular weight of 527.44 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
PubChem CID59646572
Molecular FormulaC26H28BrFN4O2
Molecular Weight527.44 g/mol
Exact Mass526.14
IUPAC Nametert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C26H28BrFN4O2/c1-26(2,3)34-25(33)32-22-7-4-16(15-31-10-8-19(28)9-11-31)12-17(22)13-23(32)24-20-6-5-18(27)14-21(20)29-30-24/h4-7,12-14,19H,8-11,15H2,1-3H3,(H,29,30)
InChIKeyZVVJBMFYJNRDSM-UHFFFAOYSA-N
XLogP6.66
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.44
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (CID 59646572) is tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2cc(CN3CCC(F)CC3)ccc21.
What is the InChIKey of tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is ZVVJBMFYJNRDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN4O2/c1-26(2,3)34-25(33)32-22-7-4-16(15-31-10-8-19(28)9-11-31)12-17(22)13-23(32)24-20-6-5-18(27)14-21(20)29-30-24/h4-7,12-14,19H,8-11,15H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 527.44 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 59646572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).