3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C33H32FN3O5 — CID 78103009

About 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78103009) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 78103009
• Molecular Formula: C33H32FN3O5
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.23
• IUPAC Name: 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(c(OC)c1OC)CCn1c-2cc(C(=O)NC(CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1
• InChI: InChI=1S/C33H32FN3O5/c1-40-29-16-25-24(31(41-2)32(29)42-3)11-12-37-28(25)15-26(30(37)19-7-6-8-21(34)13-19)33(39)36-22(18-38)14-20-17-35-27-10-5-4-9-23(20)27/h4-10,13,15-17,22,35,38H,11-12,14,18H2,1-3H3,(H,36,39)
• InChIKey: SVMVFMKQDMUBAJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78103009) is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(c(OC)c1OC)CCn1c-2cc(C(=O)NC(CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1.

What is the InChIKey of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is SVMVFMKQDMUBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-40-29-16-25-24(31(41-2)32(29)42-3)11-12-37-28(25)15-26(30(37)19-7-6-8-21(34)13-19)33(39)36-22(18-38)14-20-17-35-27-10-5-4-9-23(20)27/h4-10,13,15-17,22,35,38H,11-12,14,18H2,1-3H3,(H,36,39).

What are the key properties of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?

3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78103009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).