1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide

C22H20BrN5O3 — CID 89184242

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIInChI=1S/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/m1/s1
InChIKeyUFIYIMOWCVCOJB-JLZZUVOBSA-N
MW482.34 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 89184242) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID89184242
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIInChI=1S/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/m1/s1
InChIKeyUFIYIMOWCVCOJB-JLZZUVOBSA-N
XLogP2.53
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide (CID 89184242) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide is NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is UFIYIMOWCVCOJB-JLZZUVOBSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 482.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 89184242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).