ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate

C28H28ClFN4O5 — CID 159838174

About ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate

ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate (PubChem CID 159838174) has the molecular formula C28H28ClFN4O5 and a molecular weight of 555.01 g/mol. Its IUPAC name is ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate
• PubChem CID: 159838174
• Molecular Formula: C28H28ClFN4O5
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.17
• IUPAC Name: ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate
• SMILES: CCOC(=O)Cc1ccc2c(c1)c(NC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)CCc1cccc(Cl)c1F)cn2C(N)=O
• InChI: InChI=1S/C28H28ClFN4O5/c1-2-39-25(36)11-15-6-8-21-18(10-15)20(14-33(21)27(31)37)32-28(38)34-22-12-17(22)13-23(34)24(35)9-7-16-4-3-5-19(29)26(16)30/h3-6,8,10,14,17,22-23H,2,7,9,11-13H2,1H3,(H2,31,37)(H,32,38)/t17-,22-,23+/m1/s1
• InChIKey: NOIQRCFBPDKAQU-ZQMYSKGWSA-N
• XLogP: 4.66
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate?

The IUPAC name of ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate (CID 159838174) is ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate.

What is the SMILES notation for ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate?

The canonical SMILES for ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate is CCOC(=O)Cc1ccc2c(c1)c(NC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)CCc1cccc(Cl)c1F)cn2C(N)=O.

What is the InChIKey of ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate?

The InChIKey is NOIQRCFBPDKAQU-ZQMYSKGWSA-N. The full InChI is InChI=1S/C28H28ClFN4O5/c1-2-39-25(36)11-15-6-8-21-18(10-15)20(14-33(21)27(31)37)32-28(38)34-22-12-17(22)13-23(34)24(35)9-7-16-4-3-5-19(29)26(16)30/h3-6,8,10,14,17,22-23H,2,7,9,11-13H2,1H3,(H2,31,37)(H,32,38)/t17-,22-,23+/m1/s1.

What are the key properties of ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate?

ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate has a molecular weight of 555.01 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate is sourced from PubChem (CID 159838174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).