N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide

C27H27FN4O2 — CID 170108043

About N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide

N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide (PubChem CID 170108043) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide
• PubChem CID: 170108043
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide
• SMILES: CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCCC(NCc2oc3ccccc3c2C#N)C1
• InChI: InChI=1S/C27H27FN4O2/c1-2-32(27(33)24-13-17-12-18(28)10-11-23(17)31-24)20-7-5-6-19(14-20)30-16-26-22(15-29)21-8-3-4-9-25(21)34-26/h3-4,8-13,19-20,30-31H,2,5-7,14,16H2,1H3/t19?,20-/m0/s1
• InChIKey: UQVZCNGJQZKYNY-ANYOKISRSA-N
• XLogP: 5.49
• TPSA: 85.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide (CID 170108043) is N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide is CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCCC(NCc2oc3ccccc3c2C#N)C1.

What is the InChIKey of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?

The InChIKey is UQVZCNGJQZKYNY-ANYOKISRSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-2-32(27(33)24-13-17-12-18(28)10-11-23(17)31-24)20-7-5-6-19(14-20)30-16-26-22(15-29)21-8-3-4-9-25(21)34-26/h3-4,8-13,19-20,30-31H,2,5-7,14,16H2,1H3/t19?,20-/m0/s1.

What are the key properties of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?

N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 170108043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).