[3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate

C25H24ClFN4O5 — CID 130301643

About [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate

[3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate (PubChem CID 130301643) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate.

Molecular Properties

• Compound Name: [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate
• PubChem CID: 130301643
• Molecular Formula: C25H24ClFN4O5
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate
• SMILES: NC(=O)On1cc(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21
• InChI: InChI=1S/C25H24ClFN4O5/c26-18-6-3-5-16(22(18)27)19(12-32)29-24(34)23-17-8-13(17)10-30(23)21(33)9-14-11-31(36-25(28)35)20-7-2-1-4-15(14)20/h1-7,11,13,17,19,23,32H,8-10,12H2,(H2,28,35)(H,29,34)/t13-,17-,19+,23-/m0/s1
• InChIKey: VVZMGLISLVDZGT-LCMBFGCPSA-N
• XLogP: 2.18
• TPSA: 126.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate?

The IUPAC name of [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate (CID 130301643) is [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate.

What is the SMILES notation for [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate?

The canonical SMILES for [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate is NC(=O)On1cc(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21.

What is the InChIKey of [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate?

The InChIKey is VVZMGLISLVDZGT-LCMBFGCPSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c26-18-6-3-5-16(22(18)27)19(12-32)29-24(34)23-17-8-13(17)10-30(23)21(33)9-14-11-31(36-25(28)35)20-7-2-1-4-15(14)20/h1-7,11,13,17,19,23,32H,8-10,12H2,(H2,28,35)(H,29,34)/t13-,17-,19+,23-/m0/s1.

What are the key properties of [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate?

[3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate has a molecular weight of 514.94 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1S,2S,5R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indol-1-yl] carbamate is sourced from PubChem (CID 130301643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).