2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C116H132N22O9S3 — CID 158202473

About 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 158202473) has the molecular formula C116H132N22O9S3 and a molecular weight of 2074.68 g/mol. Its IUPAC name is 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 158202473
• Molecular Formula: C116H132N22O9S3
• Molecular Weight: 2074.68 g/mol
• Exact Mass: 2072.97
• IUPAC Name: 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• SMILES: C[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3.C[C@H](Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCN1CCCC1)C3)[C@H](O)c1ccccc1.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCC[C@H]1C)C3=O
• InChI: InChI=1S/C31H35N5O3.C29H34N6O2S.C28H32N6O2S.C28H31N5O2S/c1-20(29(37)21-8-3-2-4-9-21)33-25-10-11-32-30(38)28(25)27-17-22-16-24-23(18-26(22)34-27)19-36(31(24)39)15-7-14-35-12-5-6-13-35;1-17-7-12-38-25(17)13-18(2)31-22-6-8-30-28(36)26(22)27-32-23-14-20-16-35(11-10-34-9-4-5-19(34)3)29(37)21(20)15-24(23)33-27;1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;1-17(12-21-4-3-11-36-21)30-23-5-8-29-27(34)26(23)25-14-18-13-22-19(15-24(18)31-25)16-33(28(22)35)20-6-9-32(2)10-7-20/h2-4,8-11,16,18,20,29,37H,5-7,12-15,17,19H2,1H3,(H2,32,33,38);6-8,12,14-15,18-19H,4-5,9-11,13,16H2,1-3H3,(H,32,33)(H2,30,31,36);5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);3-5,8,11,13,15,17,20H,6-7,9-10,12,14,16H2,1-2H3,(H2,29,30,34)/t20-,29-;18-,19+;18-;17-/m0000/s1
• InChIKey: GBCKTCKXVWJQBJ-BMODUVAFSA-N
• XLogP: 17.39
• TPSA: 376.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2074.68
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The IUPAC name of 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 158202473) is 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

What is the SMILES notation for 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The canonical SMILES for 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is C[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3.C[C@H](Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCN1CCCC1)C3)[C@H](O)c1ccccc1.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCC[C@H]1C)C3=O.

What is the InChIKey of 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The InChIKey is GBCKTCKXVWJQBJ-BMODUVAFSA-N. The full InChI is InChI=1S/C31H35N5O3.C29H34N6O2S.C28H32N6O2S.C28H31N5O2S/c1-20(29(37)21-8-3-2-4-9-21)33-25-10-11-32-30(38)28(25)27-17-22-16-24-23(18-26(22)34-27)19-36(31(24)39)15-7-14-35-12-5-6-13-35;1-17-7-12-38-25(17)13-18(2)31-22-6-8-30-28(36)26(22)27-32-23-14-20-16-35(11-10-34-9-4-5-19(34)3)29(37)21(20)15-24(23)33-27;1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;1-17(12-21-4-3-11-36-21)30-23-5-8-29-27(34)26(23)25-14-18-13-22-19(15-24(18)31-25)16-33(28(22)35)20-6-9-32(2)10-7-20/h2-4,8-11,16,18,20,29,37H,5-7,12-15,17,19H2,1H3,(H2,32,33,38);6-8,12,14-15,18-19H,4-5,9-11,13,16H2,1-3H3,(H,32,33)(H2,30,31,36);5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);3-5,8,11,13,15,17,20H,6-7,9-10,12,14,16H2,1-2H3,(H2,29,30,34)/t20-,29-;18-,19+;18-;17-/m0000/s1.

What are the key properties of 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 2074.68 g/mol, XLogP of 17.39, 31 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-(1-methylpiperidin-4-yl)-2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-3,7-dihydropyrrolo[3,4-f]indol-5-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 158202473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).