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

C37H33FN4O4 — CID 71536103

IUPAC3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cccnc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C37H33FN4O4/c1-45-34-17-22-12-14-42-33(29(22)18-30(34)28-10-6-13-39-37(28)46-2)19-31(35(42)23-7-5-8-25(38)15-23)36(44)41-26(21-43)16-24-20-40-32-11-4-3-9-27(24)32/h3-11,13,15,17-20,26,40,43H,12,14,16,21H2,1-2H3,(H,41,44)/t26-/m1/s1
InChIKeyRSAURDIWRUHANI-AREMUKBSSA-N
MW616.69 g/mol
LogP6.41
Rot. Bonds9

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

3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71536103) has the molecular formula C37H33FN4O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71536103
Molecular FormulaC37H33FN4O4
Molecular Weight616.69 g/mol
Exact Mass616.25
IUPAC Name3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cccnc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C37H33FN4O4/c1-45-34-17-22-12-14-42-33(29(22)18-30(34)28-10-6-13-39-37(28)46-2)19-31(35(42)23-7-5-8-25(38)15-23)36(44)41-26(21-43)16-24-20-40-32-11-4-3-9-27(24)32/h3-11,13,15,17-20,26,40,43H,12,14,16,21H2,1-2H3,(H,41,44)/t26-/m1/s1
InChIKeyRSAURDIWRUHANI-AREMUKBSSA-N
XLogP6.41
TPSA101.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71536103) is 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1-c1cccnc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is RSAURDIWRUHANI-AREMUKBSSA-N. The full InChI is InChI=1S/C37H33FN4O4/c1-45-34-17-22-12-14-42-33(29(22)18-30(34)28-10-6-13-39-37(28)46-2)19-31(35(42)23-7-5-8-25(38)15-23)36(44)41-26(21-43)16-24-20-40-32-11-4-3-9-27(24)32/h3-11,13,15,17-20,26,40,43H,12,14,16,21H2,1-2H3,(H,41,44)/t26-/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 6.41, 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-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxy-3-pyridinyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71536103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).