3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C28H30BrN3O4 — CID 89464219

About 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 89464219) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 89464219
• Molecular Formula: C28H30BrN3O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.14
• IUPAC Name: 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(Br)n1CC2
• InChI: InChI=1S/C28H30BrN3O4/c1-16(2)36-26-13-21-17(11-25(26)35-3)8-9-32-24(21)12-22(27(32)29)28(34)31-19(15-33)10-18-14-30-23-7-5-4-6-20(18)23/h4-7,11-14,16,19,30,33H,8-10,15H2,1-3H3,(H,31,34)/t19-/m1/s1
• InChIKey: YFPBUNXKVVXPED-LJQANCHMSA-N
• XLogP: 5.08
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 89464219) is 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(Br)n1CC2.

What is the InChIKey of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is YFPBUNXKVVXPED-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-16(2)36-26-13-21-17(11-25(26)35-3)8-9-32-24(21)12-22(27(32)29)28(34)31-19(15-33)10-18-14-30-23-7-5-4-6-20(18)23/h4-7,11-14,16,19,30,33H,8-10,15H2,1-3H3,(H,31,34)/t19-/m1/s1.

What are the key properties of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 552.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 89464219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).