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

C38H34FN3O4 — CID 78102282

IUPAC3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OCc1ccccc1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C38H34FN3O4/c1-45-35-18-25-14-15-42-34(31(25)20-36(35)46-23-24-8-3-2-4-9-24)19-32(37(42)26-10-7-11-28(39)16-26)38(44)41-29(22-43)17-27-21-40-33-13-6-5-12-30(27)33/h2-13,16,18-21,29,40,43H,14-15,17,22-23H2,1H3,(H,41,44)
InChIKeyYZOFMOQPXWEFJG-UHFFFAOYSA-N
MW615.71 g/mol
LogP6.92
Rot. Bonds10

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

3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78102282) has the molecular formula C38H34FN3O4 and a molecular weight of 615.71 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID78102282
Molecular FormulaC38H34FN3O4
Molecular Weight615.71 g/mol
Exact Mass615.25
IUPAC Name3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OCc1ccccc1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C38H34FN3O4/c1-45-35-18-25-14-15-42-34(31(25)20-36(35)46-23-24-8-3-2-4-9-24)19-32(37(42)26-10-7-11-28(39)16-26)38(44)41-29(22-43)17-27-21-40-33-13-6-5-12-30(27)33/h2-13,16,18-21,29,40,43H,14-15,17,22-23H2,1H3,(H,41,44)
InChIKeyYZOFMOQPXWEFJG-UHFFFAOYSA-N
XLogP6.92
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-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]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78102282) is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-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]-8-methoxy-9-phenylmethoxy-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]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OCc1ccccc1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is YZOFMOQPXWEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN3O4/c1-45-35-18-25-14-15-42-34(31(25)20-36(35)46-23-24-8-3-2-4-9-24)19-32(37(42)26-10-7-11-28(39)16-26)38(44)41-29(22-43)17-27-21-40-33-13-6-5-12-30(27)33/h2-13,16,18-21,29,40,43H,14-15,17,22-23H2,1H3,(H,41,44).
What are the key properties of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 615.71 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78102282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).