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

C31H28FN3O4 — CID 71534673

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

3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71534673) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 71534673
• Molecular Formula: C31H28FN3O4
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.21
• IUPAC Name: 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1O)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
• InChI: InChI=1S/C31H28FN3O4/c1-39-29-13-18-9-10-35-27(24(18)15-28(29)37)14-25(30(35)19-5-4-6-21(32)11-19)31(38)34-22(17-36)12-20-16-33-26-8-3-2-7-23(20)26/h2-8,11,13-16,22,33,36-37H,9-10,12,17H2,1H3,(H,34,38)/t22-/m1/s1
• InChIKey: DFYYCXMGNHGJJO-JOCHJYFZSA-N
• XLogP: 5.05
• TPSA: 99.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71534673) is 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

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

The canonical SMILES for 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1O)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.

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

The InChIKey is DFYYCXMGNHGJJO-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-39-29-13-18-9-10-35-27(24(18)15-28(29)37)14-25(30(35)19-5-4-6-21(32)11-19)31(38)34-22(17-36)12-20-16-33-26-8-3-2-7-23(20)26/h2-8,11,13-16,22,33,36-37H,9-10,12,17H2,1H3,(H,34,38)/t22-/m1/s1.

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

3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-9-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71534673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).