3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one

C18H19BrN2O2 — CID 99783009

IUPAC3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H19BrN2O2/c19-12-5-6-15-13(9-12)17(22)14(10-20-15)18(23)21-8-7-11-3-1-2-4-16(11)21/h5-6,9-11,16H,1-4,7-8H2,(H,20,22)/t11-,16-/m1/s1
InChIKeyPLPZXMAWWNIDNE-BDJLRTHQSA-N
MW375.27 g/mol
LogP3.70
Rot. Bonds1

About 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one

3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one (PubChem CID 99783009) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one
PubChem CID99783009
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H19BrN2O2/c19-12-5-6-15-13(9-12)17(22)14(10-20-15)18(23)21-8-7-11-3-1-2-4-16(11)21/h5-6,9-11,16H,1-4,7-8H2,(H,20,22)/t11-,16-/m1/s1
InChIKeyPLPZXMAWWNIDNE-BDJLRTHQSA-N
XLogP3.70
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one?
The IUPAC name of 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one (CID 99783009) is 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one.
What is the SMILES notation for 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one?
The canonical SMILES for 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one is O=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one?
The InChIKey is PLPZXMAWWNIDNE-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-12-5-6-15-13(9-12)17(22)14(10-20-15)18(23)21-8-7-11-3-1-2-4-16(11)21/h5-6,9-11,16H,1-4,7-8H2,(H,20,22)/t11-,16-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one?
3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one has a molecular weight of 375.27 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-6-bromo-1H-quinolin-4-one is sourced from PubChem (CID 99783009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).