tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H22BrN3O3 — CID 59600656

IUPACtert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(25)23-6-4-11(5-7-23)15-10-22-16-13(15)8-12(20)9-14(16)17(21)24/h4,8-10,22H,5-7H2,1-3H3,(H2,21,24)
InChIKeyNGPUWKKATPBHRY-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59600656) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59600656
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Nametert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(25)23-6-4-11(5-7-23)15-10-22-16-13(15)8-12(20)9-14(16)17(21)24/h4,8-10,22H,5-7H2,1-3H3,(H2,21,24)
InChIKeyNGPUWKKATPBHRY-UHFFFAOYSA-N
XLogP4.05
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69105575
tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602791
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749502
tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749434
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 84560865
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89450143
tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176737012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59600656) is tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NGPUWKKATPBHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(25)23-6-4-11(5-7-23)15-10-22-16-13(15)8-12(20)9-14(16)17(21)24/h4,8-10,22H,5-7H2,1-3H3,(H2,21,24).
What are the key properties of tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59600656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).