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

C33H32FN3O5 — CID 71535268

IUPAC3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OCCO)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C33H32FN3O5/c1-41-30-15-20-9-10-37-29(26(20)17-31(30)42-12-11-38)16-27(32(37)21-5-4-6-23(34)13-21)33(40)36-24(19-39)14-22-18-35-28-8-3-2-7-25(22)28/h2-8,13,15-18,24,35,38-39H,9-12,14,19H2,1H3,(H,36,40)/t24-/m1/s1
InChIKeyPRFNLENNJUJRBS-XMMPIXPASA-N
MW569.63 g/mol
LogP4.71
Rot. Bonds10

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

3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71535268) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71535268
Molecular FormulaC33H32FN3O5
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Name3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OCCO)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C33H32FN3O5/c1-41-30-15-20-9-10-37-29(26(20)17-31(30)42-12-11-38)16-27(32(37)21-5-4-6-23(34)13-21)33(40)36-24(19-39)14-22-18-35-28-8-3-2-7-25(22)28/h2-8,13,15-18,24,35,38-39H,9-12,14,19H2,1H3,(H,36,40)/t24-/m1/s1
InChIKeyPRFNLENNJUJRBS-XMMPIXPASA-N
XLogP4.71
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-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)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71535268) is 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OCCO)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is PRFNLENNJUJRBS-XMMPIXPASA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-41-30-15-20-9-10-37-29(26(20)17-31(30)42-12-11-38)16-27(32(37)21-5-4-6-23(34)13-21)33(40)36-24(19-39)14-22-18-35-28-8-3-2-7-25(22)28/h2-8,13,15-18,24,35,38-39H,9-12,14,19H2,1H3,(H,36,40)/t24-/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-9-(2-hydroxyethoxy)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71535268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).