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

C27H27ClFN3O4 — CID 158579152

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

3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide (PubChem CID 158579152) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide
• PubChem CID: 158579152
• Molecular Formula: C27H27ClFN3O4
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.17
• IUPAC Name: 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide
• SMILES: COC[C@@]12C[C@@H](C(=O)CCc3cccc(Cl)c3F)N(C(=O)Cc3cn(C(N)=O)c4ccccc34)[C@@H]1C2
• InChI: InChI=1S/C27H27ClFN3O4/c1-36-15-27-12-21(22(33)10-9-16-5-4-7-19(28)25(16)29)32(23(27)13-27)24(34)11-17-14-31(26(30)35)20-8-3-2-6-18(17)20/h2-8,14,21,23H,9-13,15H2,1H3,(H2,30,35)/t21-,23+,27-/m0/s1
• InChIKey: HTAMUHJGNSEKHX-AIUHUKMKSA-N
• XLogP: 4.11
• TPSA: 94.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide (CID 158579152) is 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide.

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

The canonical SMILES for 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide is COC[C@@]12C[C@@H](C(=O)CCc3cccc(Cl)c3F)N(C(=O)Cc3cn(C(N)=O)c4ccccc34)[C@@H]1C2.

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

The InChIKey is HTAMUHJGNSEKHX-AIUHUKMKSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-36-15-27-12-21(22(33)10-9-16-5-4-7-19(28)25(16)29)32(23(27)13-27)24(34)11-17-14-31(26(30)35)20-8-3-2-6-18(17)20/h2-8,14,21,23H,9-13,15H2,1H3,(H2,30,35)/t21-,23+,27-/m0/s1.

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

3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide is sourced from PubChem (CID 158579152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).