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

C32H31N3O4 — CID 71506859

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71506859) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 71506859
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2
• InChI: InChI=1S/C32H31N3O4/c1-38-29-15-21-12-13-35-28(25(21)17-30(29)39-2)16-26(31(35)20-8-4-3-5-9-20)32(37)34-23(19-36)14-22-18-33-27-11-7-6-10-24(22)27/h3-11,15-18,23,33,36H,12-14,19H2,1-2H3,(H,34,37)/t23-/m1/s1
• InChIKey: JXYRROVDCQPLCO-HSZRJFAPSA-N
• XLogP: 5.21
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71506859) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

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

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2.

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

The InChIKey is JXYRROVDCQPLCO-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-38-29-15-21-12-13-35-28(25(21)17-30(29)39-2)16-26(31(35)20-8-4-3-5-9-20)32(37)34-23(19-36)14-22-18-33-27-11-7-6-10-24(22)27/h3-11,15-18,23,33,36H,12-14,19H2,1-2H3,(H,34,37)/t23-/m1/s1.

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71506859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).