3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide

C26H26ClFN4O4 — CID 123401627

About 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide

3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide (PubChem CID 123401627) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide
• PubChem CID: 123401627
• Molecular Formula: C26H26ClFN4O4
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.16
• IUPAC Name: 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide
• SMILES: CCOc1ccc2c(c1)c(CC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
• InChI: InChI=1S/C26H26ClFN4O4/c1-2-36-17-6-7-20-18(11-17)16(13-31(20)26(29)35)10-23(33)32-21-8-15(21)9-22(32)25(34)30-12-14-4-3-5-19(27)24(14)28/h3-7,11,13,15,21-22H,2,8-10,12H2,1H3,(H2,29,35)(H,30,34)/t15-,21-,22+/m1/s1
• InChIKey: HRFNQOKLGYCMET-RTOPAQNCSA-N
• XLogP: 3.61
• TPSA: 106.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide?

The IUPAC name of 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide (CID 123401627) is 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide.

What is the SMILES notation for 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide?

The canonical SMILES for 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide is CCOc1ccc2c(c1)c(CC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O.

What is the InChIKey of 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide?

The InChIKey is HRFNQOKLGYCMET-RTOPAQNCSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-2-36-17-6-7-20-18(11-17)16(13-31(20)26(29)35)10-23(33)32-21-8-15(21)9-22(32)25(34)30-12-14-4-3-5-19(27)24(14)28/h3-7,11,13,15,21-22H,2,8-10,12H2,1H3,(H2,29,35)(H,30,34)/t15-,21-,22+/m1/s1.

What are the key properties of 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide?

3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethoxyindole-1-carboxamide is sourced from PubChem (CID 123401627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).