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

C19H22BrN3O3 — CID 69105575

IUPAC2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)COC(=O)N1CC=C(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O3/c1-11(2)10-26-19(25)23-5-3-12(4-6-23)16-9-22-17-14(16)7-13(20)8-15(17)18(21)24/h3,7-9,11,22H,4-6,10H2,1-2H3,(H2,21,24)
InChIKeyHBKVRHLDIPVAAK-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.91
Rot. Bonds4

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

2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 69105575) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID69105575
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)COC(=O)N1CC=C(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O3/c1-11(2)10-26-19(25)23-5-3-12(4-6-23)16-9-22-17-14(16)7-13(20)8-15(17)18(21)24/h3,7-9,11,22H,4-6,10H2,1-2H3,(H2,21,24)
InChIKeyHBKVRHLDIPVAAK-UHFFFAOYSA-N
XLogP3.91
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 69105575) is 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)COC(=O)N1CC=C(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1.
What is the InChIKey of 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HBKVRHLDIPVAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-11(2)10-26-19(25)23-5-3-12(4-6-23)16-9-22-17-14(16)7-13(20)8-15(17)18(21)24/h3,7-9,11,22H,4-6,10H2,1-2H3,(H2,21,24).
What are the key properties of 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
2-methylpropyl 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 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 69105575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).