N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide

C23H20Cl2FN5O3S — CID 143861502

About N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide

N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 143861502) has the molecular formula C23H20Cl2FN5O3S and a molecular weight of 536.42 g/mol. Its IUPAC name is N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide
• PubChem CID: 143861502
• Molecular Formula: C23H20Cl2FN5O3S
• Molecular Weight: 536.42 g/mol
• Exact Mass: 535.06
• IUPAC Name: N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide
• SMILES: O=C(NCC(=O)N1CC2C1CN2C(=O)CNSc1cc(Cl)ccc1Cl)c1cc2cc(F)ccc2[nH]1
• InChI: InChI=1S/C23H20Cl2FN5O3S/c24-13-1-3-15(25)20(7-13)35-28-9-22(33)31-11-18-19(31)10-30(18)21(32)8-27-23(34)17-6-12-5-14(26)2-4-16(12)29-17/h1-7,18-19,28-29H,8-11H2,(H,27,34)
• InChIKey: CGVDSYOFWCWSMN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide (CID 143861502) is N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide is O=C(NCC(=O)N1CC2C1CN2C(=O)CNSc1cc(Cl)ccc1Cl)c1cc2cc(F)ccc2[nH]1.

What is the InChIKey of N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide?

The InChIKey is CGVDSYOFWCWSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O3S/c24-13-1-3-15(25)20(7-13)35-28-9-22(33)31-11-18-19(31)10-30(18)21(32)8-27-23(34)17-6-12-5-14(26)2-4-16(12)29-17/h1-7,18-19,28-29H,8-11H2,(H,27,34).

What are the key properties of N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide?

N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 536.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-[(2,5-dichlorophenyl)sulfanylamino]acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 143861502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).