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

C34H32FN3O4 — CID 71534674

IUPAC3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESC=CCOc1cc2c(cc1OC)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1
InChIInChI=1S/C34H32FN3O4/c1-3-13-42-32-18-27-21(16-31(32)41-2)11-12-38-30(27)17-28(33(38)22-7-6-8-24(35)14-22)34(40)37-25(20-39)15-23-19-36-29-10-5-4-9-26(23)29/h3-10,14,16-19,25,36,39H,1,11-13,15,20H2,2H3,(H,37,40)/t25-/m1/s1
InChIKeyBBIKHIAPJUYZBP-RUZDIDTESA-N
MW565.65 g/mol
LogP5.91
Rot. Bonds10

About 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-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-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71534674) has the molecular formula C34H32FN3O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-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-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71534674
Molecular FormulaC34H32FN3O4
Molecular Weight565.65 g/mol
Exact Mass565.24
IUPAC Name3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESC=CCOc1cc2c(cc1OC)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1
InChIInChI=1S/C34H32FN3O4/c1-3-13-42-32-18-27-21(16-31(32)41-2)11-12-38-30(27)17-28(33(38)22-7-6-8-24(35)14-22)34(40)37-25(20-39)15-23-19-36-29-10-5-4-9-26(23)29/h3-10,14,16-19,25,36,39H,1,11-13,15,20H2,2H3,(H,37,40)/t25-/m1/s1
InChIKeyBBIKHIAPJUYZBP-RUZDIDTESA-N
XLogP5.91
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enoxy-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-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71534674) is 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-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-prop-2-enoxy-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-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is C=CCOc1cc2c(cc1OC)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is BBIKHIAPJUYZBP-RUZDIDTESA-N. The full InChI is InChI=1S/C34H32FN3O4/c1-3-13-42-32-18-27-21(16-31(32)41-2)11-12-38-30(27)17-28(33(38)22-7-6-8-24(35)14-22)34(40)37-25(20-39)15-23-19-36-29-10-5-4-9-26(23)29/h3-10,14,16-19,25,36,39H,1,11-13,15,20H2,2H3,(H,37,40)/t25-/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-prop-2-enoxy-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-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 5.91, 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-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-prop-2-enoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71534674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).