5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide

C27H26ClF2N3O2 — CID 176770294

About 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide

5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide (PubChem CID 176770294) has the molecular formula C27H26ClF2N3O2 and a molecular weight of 497.97 g/mol. Its IUPAC name is 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide
• PubChem CID: 176770294
• Molecular Formula: C27H26ClF2N3O2
• Molecular Weight: 497.97 g/mol
• Exact Mass: 497.17
• IUPAC Name: 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide
• SMILES: CC(C)NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cc3c(c2F)CCN3)O1
• InChI: InChI=1S/C27H26ClF2N3O2/c1-14(2)33-13-27(15-6-4-3-5-7-15)12-18-21(35-27)11-19(29)24(28)22(18)23-17(26(31)34)10-20-16(25(23)30)8-9-32-20/h3-7,10-11,14,32-33H,8-9,12-13H2,1-2H3,(H2,31,34)/t27-/m1/s1
• InChIKey: PIGYYKCOBARSJC-HHHXNRCGSA-N
• XLogP: 5.18
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.97
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide?

The IUPAC name of 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide (CID 176770294) is 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide.

What is the SMILES notation for 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide?

The canonical SMILES for 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide is CC(C)NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cc3c(c2F)CCN3)O1.

What is the InChIKey of 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide?

The InChIKey is PIGYYKCOBARSJC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2/c1-14(2)33-13-27(15-6-4-3-5-7-15)12-18-21(35-27)11-19(29)24(28)22(18)23-17(26(31)34)10-20-16(25(23)30)8-9-32-20/h3-7,10-11,14,32-33H,8-9,12-13H2,1-2H3,(H2,31,34)/t27-/m1/s1.

What are the key properties of 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide?

5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide has a molecular weight of 497.97 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide is sourced from PubChem (CID 176770294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).