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

C35H32FN5O3 — CID 78102671

IUPAC3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnn(C)c1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H32FN5O3/c1-40-19-24(18-38-40)29-15-28-21(14-33(29)44-2)10-11-41-32(28)16-30(34(41)22-6-5-7-25(36)12-22)35(43)39-26(20-42)13-23-17-37-31-9-4-3-8-27(23)31/h3-9,12,14-19,26,37,42H,10-11,13,20H2,1-2H3,(H,39,43)
InChIKeyODXLZQJQYJOJOH-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.74
Rot. Bonds8

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

3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78102671) has the molecular formula C35H32FN5O3 and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID78102671
Molecular FormulaC35H32FN5O3
Molecular Weight589.67 g/mol
Exact Mass589.25
IUPAC Name3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnn(C)c1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H32FN5O3/c1-40-19-24(18-38-40)29-15-28-21(14-33(29)44-2)10-11-41-32(28)16-30(34(41)22-6-5-7-25(36)12-22)35(43)39-26(20-42)13-23-17-37-31-9-4-3-8-27(23)31/h3-9,12,14-19,26,37,42H,10-11,13,20H2,1-2H3,(H,39,43)
InChIKeyODXLZQJQYJOJOH-UHFFFAOYSA-N
XLogP5.74
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78102671) is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1-c1cnn(C)c1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is ODXLZQJQYJOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O3/c1-40-19-24(18-38-40)29-15-28-21(14-33(29)44-2)10-11-41-32(28)16-30(34(41)22-6-5-7-25(36)12-22)35(43)39-26(20-42)13-23-17-37-31-9-4-3-8-27(23)31/h3-9,12,14-19,26,37,42H,10-11,13,20H2,1-2H3,(H,39,43).
What are the key properties of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78102671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).