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

C34H34FN3O5 — CID 71534976

IUPAC3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOCCOc1cc2c(cc1OC)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1
InChIInChI=1S/C34H34FN3O5/c1-41-12-13-43-32-18-27-21(16-31(32)42-2)10-11-38-30(27)17-28(33(38)22-6-5-7-24(35)14-22)34(40)37-25(20-39)15-23-19-36-29-9-4-3-8-26(23)29/h3-9,14,16-19,25,36,39H,10-13,15,20H2,1-2H3,(H,37,40)/t25-/m1/s1
InChIKeyRTZVZNVDLMTBNU-RUZDIDTESA-N
MW583.66 g/mol
LogP5.37
Rot. Bonds11

About 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxyethoxy)-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-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71534976) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 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-methoxyethoxy)-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-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71534976
Molecular FormulaC34H34FN3O5
Molecular Weight583.66 g/mol
Exact Mass583.25
IUPAC Name3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOCCOc1cc2c(cc1OC)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1-c1cccc(F)c1
InChIInChI=1S/C34H34FN3O5/c1-41-12-13-43-32-18-27-21(16-31(32)42-2)10-11-38-30(27)17-28(33(38)22-6-5-7-24(35)14-22)34(40)37-25(20-39)15-23-19-36-29-9-4-3-8-26(23)29/h3-9,14,16-19,25,36,39H,10-13,15,20H2,1-2H3,(H,37,40)/t25-/m1/s1
InChIKeyRTZVZNVDLMTBNU-RUZDIDTESA-N
XLogP5.37
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide
CID 4869315
9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980807
9-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980810
8-{[3-(5-fluoro-1H-indol-3-yl)propyl]amino}-2,3,8,9-tetrahydropyrano[3,2-e]isoindol-1(7H)-one
CID 16092107
8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
CID 46224739
8-[[3-(5-fluoro-1H-indol-3-yl)propyl](methyl)amino]-2,3,8,9-tetrahydropyrano[3,2-e]isoindol-1(7H)-one
CID 46225165
8-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
CID 46225166
(+)-8-((cyclopropylmethyl)(3-(5-fluoro-1H-indol-3-yl)propyl)amino)-2,3,8,9-tetrahydropyrano[3,2-e]isoindol-1(7H)-one
CID 46225207
8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
CID 46225208
8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
CID 46225261
8-{[4-(5-fluoro-1H-indol-3-yl)butyl]amino}-2,3,8,9-tetrahydropyrano[3,2-e]isoindol-1(7H)-one
CID 46225310
9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 46227757

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-methoxyethoxy)-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-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71534976) is 3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(2-methoxyethoxy)-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-methoxyethoxy)-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-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COCCOc1cc2c(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-(2-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is RTZVZNVDLMTBNU-RUZDIDTESA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-41-12-13-43-32-18-27-21(16-31(32)42-2)10-11-38-30(27)17-28(33(38)22-6-5-7-24(35)14-22)34(40)37-25(20-39)15-23-19-36-29-9-4-3-8-26(23)29/h3-9,14,16-19,25,36,39H,10-13,15,20H2,1-2H3,(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-(2-methoxyethoxy)-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-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 5.37, 11 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-methoxyethoxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71534976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).