tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H26ClFN2O2 — CID 155090480

IUPACtert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3ccn(Cc4ccc(Cl)cc4F)c3c2)CC1
InChIInChI=1S/C25H26ClFN2O2/c1-25(2,3)31-24(30)28-11-8-17(9-12-28)19-5-4-18-10-13-29(23(18)14-19)16-20-6-7-21(26)15-22(20)27/h4-8,10,13-15H,9,11-12,16H2,1-3H3
InChIKeyHJMORMWPHUBBQD-UHFFFAOYSA-N
MW440.95 g/mol
LogP6.51
Rot. Bonds3

About tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155090480) has the molecular formula C25H26ClFN2O2 and a molecular weight of 440.95 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155090480
Molecular FormulaC25H26ClFN2O2
Molecular Weight440.95 g/mol
Exact Mass440.17
IUPAC Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3ccn(Cc4ccc(Cl)cc4F)c3c2)CC1
InChIInChI=1S/C25H26ClFN2O2/c1-25(2,3)31-24(30)28-11-8-17(9-12-28)19-5-4-18-10-13-29(23(18)14-19)16-20-6-7-21(26)15-22(20)27/h4-8,10,13-15H,9,11-12,16H2,1-3H3
InChIKeyHJMORMWPHUBBQD-UHFFFAOYSA-N
XLogP6.51
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172835767
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162517500
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
6-chloro-1-[(4-chloro-2-fluorophenyl)methyl]indole
CID 114859541
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155090611
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118148433
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155090480) is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3ccn(Cc4ccc(Cl)cc4F)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HJMORMWPHUBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O2/c1-25(2,3)31-24(30)28-11-8-17(9-12-28)19-5-4-18-10-13-29(23(18)14-19)16-20-6-7-21(26)15-22(20)27/h4-8,10,13-15H,9,11-12,16H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155090480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).