(2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane

C₉₆H₉₄N₁₄O₄ — CID 158380886

About (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane

(2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane (PubChem CID 158380886) has the molecular formula C₉₆H₉₄N₁₄O₄ and a molecular weight of 1507.90 g/mol. Its IUPAC name is (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane.

Molecular Properties

• Compound Name: (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane
• PubChem CID: 158380886
• Molecular Formula: C₉₆H₉₄N₁₄O₄
• Molecular Weight: 1507.90 g/mol
• Exact Mass: 1506.76
• IUPAC Name: (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane
• SMILES: C.C.O=C(c1c[nH]c2ccccc12)[C@@H](NCCn1cccc1)c1ccccc1.O=C(c1c[nH]c2ccccc12)[C@@H](NCCn1cnc2ccccc21)c1ccccc1.O=C(c1c[nH]c2ccccc12)[C@H](NCCn1cccc1)c1ccccc1.O=C(c1c[nH]c2ccccc12)[C@H](NCCn1cnc2ccccc21)c1ccccc1
• InChI: InChI=1S/2C25H22N4O.2C22H21N3O.2CH4/c2*30-25(20-16-27-21-11-5-4-10-19(20)21)24(18-8-2-1-3-9-18)26-14-15-29-17-28-22-12-6-7-13-23(22)29;2*26-22(19-16-24-20-11-5-4-10-18(19)20)21(17-8-2-1-3-9-17)23-12-15-25-13-6-7-14-25;;/h2*1-13,16-17,24,26-27H,14-15H2;2*1-11,13-14,16,21,23-24H,12,15H2;2*1H4/t2*24-;2*21-;;/m1010../s1
• InChIKey: GVTRXOGXTFOATK-QEOYLENNSA-N
• XLogP: 19.10
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.90
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane?

The IUPAC name of (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane (CID 158380886) is (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane.

What is the SMILES notation for (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane?

The canonical SMILES for (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane is C.C.O=C(c1c[nH]c2ccccc12)[C@@H](NCCn1cccc1)c1ccccc1.O=C(c1c[nH]c2ccccc12)[C@@H](NCCn1cnc2ccccc21)c1ccccc1.O=C(c1c[nH]c2ccccc12)[C@H](NCCn1cccc1)c1ccccc1.O=C(c1c[nH]c2ccccc12)[C@H](NCCn1cnc2ccccc21)c1ccccc1.

What is the InChIKey of (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane?

The InChIKey is GVTRXOGXTFOATK-QEOYLENNSA-N. The full InChI is InChI=1S/2C25H22N4O.2C22H21N3O.2CH4/c2*30-25(20-16-27-21-11-5-4-10-19(20)21)24(18-8-2-1-3-9-18)26-14-15-29-17-28-22-12-6-7-13-23(22)29;2*26-22(19-16-24-20-11-5-4-10-18(19)20)21(17-8-2-1-3-9-17)23-12-15-25-13-6-7-14-25;;/h2*1-13,16-17,24,26-27H,14-15H2;2*1-11,13-14,16,21,23-24H,12,15H2;2*1H4/t2*24-;2*21-;;/m1010../s1.

What are the key properties of (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane?

(2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane has a molecular weight of 1507.90 g/mol, XLogP of 19.10, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2S)-2-[2-(benzimidazol-1-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone;(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(2-pyrrol-1-ylethylamino)ethanone;methane is sourced from PubChem (CID 158380886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158380886 — identifiers, structure, computed properties (public domain)

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