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

C33H33N3O5S — CID 78103705

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

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78103705) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-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-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 78103705
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC(C)C)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(C(=O)c3cccs3)n1CC2
• InChI: InChI=1S/C33H33N3O5S/c1-19(2)41-29-16-24-20(14-28(29)40-3)10-11-36-27(24)15-25(31(36)32(38)30-9-6-12-42-30)33(39)35-22(18-37)13-21-17-34-26-8-5-4-7-23(21)26/h4-9,12,14-17,19,22,34,37H,10-11,13,18H2,1-3H3,(H,35,39)
• InChIKey: ADDKWCDHJOEXDF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-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-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78103705) is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-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-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-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-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC(C)C)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(C(=O)c3cccs3)n1CC2.

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

The InChIKey is ADDKWCDHJOEXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-19(2)41-29-16-24-20(14-28(29)40-3)10-11-36-27(24)15-25(31(36)32(38)30-9-6-12-42-30)33(39)35-22(18-37)13-21-17-34-26-8-5-4-7-23(21)26/h4-9,12,14-17,19,22,34,37H,10-11,13,18H2,1-3H3,(H,35,39).

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

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-3-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78103705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).