(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

IUPAC(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
SMILESC.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
InChIInChI=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
InChIKeyGVTRXOGXTFOATK-QEOYLENNSA-N
MW1507.90 g/mol
LogP19.10
Rot. Bonds28

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 CID158380886
Molecular FormulaC96H94N14O4
Molecular Weight1507.90 g/mol
Exact Mass1506.76
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
SMILESC.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
InChIInChI=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
InChIKeyGVTRXOGXTFOATK-QEOYLENNSA-N
XLogP19.10
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001507.90
LogP ≤ 519.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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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).