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

C34H35N3O4 — CID 78103223

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

3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78103223) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 78103223
• Molecular Formula: C34H35N3O4
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cc(C)cc(C)c3)n1CC2
• InChI: InChI=1S/C34H35N3O4/c1-20-11-21(2)13-23(12-20)33-28(16-30-27-17-32(41-4)31(40-3)15-22(27)9-10-37(30)33)34(39)36-25(19-38)14-24-18-35-29-8-6-5-7-26(24)29/h5-8,11-13,15-18,25,35,38H,9-10,14,19H2,1-4H3,(H,36,39)
• InChIKey: ZVPWXOAWYVORIW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78103223) is 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

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

The canonical SMILES for 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cc(C)cc(C)c3)n1CC2.

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

The InChIKey is ZVPWXOAWYVORIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-20-11-21(2)13-23(12-20)33-28(16-30-27-17-32(41-4)31(40-3)15-22(27)9-10-37(30)33)34(39)36-25(19-38)14-24-18-35-29-8-6-5-7-26(24)29/h5-8,11-13,15-18,25,35,38H,9-10,14,19H2,1-4H3,(H,36,39).

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

3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).