3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C32H30FN3O4 — CID 78103224

IUPAC3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3ccc(F)cc3)n1CC2
InChIInChI=1S/C32H30FN3O4/c1-39-29-14-20-11-12-36-28(25(20)16-30(29)40-2)15-26(31(36)19-7-9-22(33)10-8-19)32(38)35-23(18-37)13-21-17-34-27-6-4-3-5-24(21)27/h3-10,14-17,23,34,37H,11-13,18H2,1-2H3,(H,35,38)
InChIKeyCLRNXSVJFYVGDO-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.35
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

3-(4-fluorophenyl)-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 78103224) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-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 Name3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID78103224
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3ccc(F)cc3)n1CC2
InChIInChI=1S/C32H30FN3O4/c1-39-29-14-20-11-12-36-28(25(20)16-30(29)40-2)15-26(31(36)19-7-9-22(33)10-8-19)32(38)35-23(18-37)13-21-17-34-27-6-4-3-5-24(21)27/h3-10,14-17,23,34,37H,11-13,18H2,1-2H3,(H,35,38)
InChIKeyCLRNXSVJFYVGDO-UHFFFAOYSA-N
XLogP5.35
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-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-(4-fluorophenyl)-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-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78103224) is 3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c3ccc(F)cc3)n1CC2.
What is the InChIKey of 3-(4-fluorophenyl)-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 CLRNXSVJFYVGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-39-29-14-20-11-12-36-28(25(20)16-30(29)40-2)15-26(31(36)19-7-9-22(33)10-8-19)32(38)35-23(18-37)13-21-17-34-27-6-4-3-5-24(21)27/h3-10,14-17,23,34,37H,11-13,18H2,1-2H3,(H,35,38).
What are the key properties of 3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
3-(4-fluorophenyl)-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 539.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-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 78103224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).