N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C33H33N3O5 — CID 78103322

About N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78103322) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 78103322
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1ccc(-c2c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc3n2CCc2cc(OC)c(OC)cc2-3)cc1
• InChI: InChI=1S/C33H33N3O5/c1-39-24-10-8-20(9-11-24)32-27(16-29-26-17-31(41-3)30(40-2)15-21(26)12-13-36(29)32)33(38)35-23(19-37)14-22-18-34-28-7-5-4-6-25(22)28/h4-11,15-18,23,34,37H,12-14,19H2,1-3H3,(H,35,38)
• InChIKey: UXQAMZDINLDRKK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78103322) is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1ccc(-c2c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc3n2CCc2cc(OC)c(OC)cc2-3)cc1.

What is the InChIKey of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is UXQAMZDINLDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-39-24-10-8-20(9-11-24)32-27(16-29-26-17-31(41-3)30(40-2)15-21(26)12-13-36(29)32)33(38)35-23(19-37)14-22-18-34-28-7-5-4-6-25(22)28/h4-11,15-18,23,34,37H,12-14,19H2,1-3H3,(H,35,38).

What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78103322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).