(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C24H23ClFN5O4 — CID 118796725

About (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 118796725) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
• PubChem CID: 118796725
• Molecular Formula: C24H23ClFN5O4
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.14
• IUPAC Name: (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
• SMILES: NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21
• InChI: InChI=1S/C24H23ClFN5O4/c25-15-6-3-5-14(21(15)26)17(11-32)28-22(33)20-9-12-8-19(12)31(20)24(35)29-16-10-30(23(27)34)18-7-2-1-4-13(16)18/h1-7,10,12,17,19-20,32H,8-9,11H2,(H2,27,34)(H,28,33)(H,29,35)/t12-,17-,19-,20+/m1/s1
• InChIKey: CMLJVJOGPNWYSA-OBGLBDJTSA-N
• XLogP: 3.21
• TPSA: 129.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?

The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 118796725) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?

The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21.

What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?

The InChIKey is CMLJVJOGPNWYSA-OBGLBDJTSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c25-15-6-3-5-14(21(15)26)17(11-32)28-22(33)20-9-12-8-19(12)31(20)24(35)29-16-10-30(23(27)34)18-7-2-1-4-13(16)18/h1-7,10,12,17,19-20,32H,8-9,11H2,(H2,27,34)(H,28,33)(H,29,35)/t12-,17-,19-,20+/m1/s1.

What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 499.93 g/mol, XLogP of 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 118796725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).