2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H29ClFN3O4 — CID 123904147

About 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 123904147) has the molecular formula C29H29ClFN3O4 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 123904147
• Molecular Formula: C29H29ClFN3O4
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2cc(OCC3CC3)ccc12
• InChI: InChI=1S/C29H29ClFN3O4/c1-16(35)22-13-33(25-11-20(7-8-21(22)25)38-15-17-5-6-17)14-27(36)34-24-9-19(24)10-26(34)29(37)32-12-18-3-2-4-23(30)28(18)31/h2-4,7-8,11,13,17,19,24,26H,5-6,9-10,12,14-15H2,1H3,(H,32,37)
• InChIKey: QOQJNCWMUYWVGW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 123904147) is 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2cc(OCC3CC3)ccc12.

What is the InChIKey of 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is QOQJNCWMUYWVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4/c1-16(35)22-13-33(25-11-20(7-8-21(22)25)38-15-17-5-6-17)14-27(36)34-24-9-19(24)10-26(34)29(37)32-12-18-3-2-4-23(30)28(18)31/h2-4,7-8,11,13,17,19,24,26H,5-6,9-10,12,14-15H2,1H3,(H,32,37).

What are the key properties of 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 123904147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).