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

C35H30FN5O3 — CID 78102669

IUPAC3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cncnc1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H30FN5O3/c1-44-33-13-21-9-10-41-32(28(21)14-29(33)24-16-37-20-38-17-24)15-30(34(41)22-5-4-6-25(36)11-22)35(43)40-26(19-42)12-23-18-39-31-8-3-2-7-27(23)31/h2-8,11,13-18,20,26,39,42H,9-10,12,19H2,1H3,(H,40,43)
InChIKeyVRGVQSAYCCGHRG-UHFFFAOYSA-N
MW587.66 g/mol
LogP5.80
Rot. Bonds8

About 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78102669) has the molecular formula C35H30FN5O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID78102669
Molecular FormulaC35H30FN5O3
Molecular Weight587.66 g/mol
Exact Mass587.23
IUPAC Name3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cncnc1)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H30FN5O3/c1-44-33-13-21-9-10-41-32(28(21)14-29(33)24-16-37-20-38-17-24)15-30(34(41)22-5-4-6-25(36)11-22)35(43)40-26(19-42)12-23-18-39-31-8-3-2-7-27(23)31/h2-8,11,13-18,20,26,39,42H,9-10,12,19H2,1H3,(H,40,43)
InChIKeyVRGVQSAYCCGHRG-UHFFFAOYSA-N
XLogP5.80
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-yl-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)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 78102669) is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1-c1cncnc1)-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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is VRGVQSAYCCGHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3/c1-44-33-13-21-9-10-41-32(28(21)14-29(33)24-16-37-20-38-17-24)15-30(34(41)22-5-4-6-25(36)11-22)35(43)40-26(19-42)12-23-18-39-31-8-3-2-7-27(23)31/h2-8,11,13-18,20,26,39,42H,9-10,12,19H2,1H3,(H,40,43).
What are the key properties of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-pyrimidin-5-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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 5.80, 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-pyrimidin-5-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78102669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).