2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C35H38FN5O3 — CID 58043976

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCC[C@@H]1c1ccc(Cc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H38FN5O3/c1-38-11-5-8-30(38)23-9-10-27(37-19-23)15-24-14-25(20-39(2)34(24)43)28-17-26(36)18-32(29(28)21-42)41-13-12-40-31-7-4-3-6-22(31)16-33(40)35(41)44/h9-10,14,16-20,30,42H,3-8,11-13,15,21H2,1-2H3/t30-/m1/s1
InChIKeyKCNUCGPDYKYXBD-SSEXGKCCSA-N
MW595.72 g/mol
LogP4.78
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58043976) has the molecular formula C35H38FN5O3 and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58043976
Molecular FormulaC35H38FN5O3
Molecular Weight595.72 g/mol
Exact Mass595.30
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCC[C@@H]1c1ccc(Cc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H38FN5O3/c1-38-11-5-8-30(38)23-9-10-27(37-19-23)15-24-14-25(20-39(2)34(24)43)28-17-26(36)18-32(29(28)21-42)41-13-12-40-31-7-4-3-6-22(31)16-33(40)35(41)44/h9-10,14,16-20,30,42H,3-8,11-13,15,21H2,1-2H3/t30-/m1/s1
InChIKeyKCNUCGPDYKYXBD-SSEXGKCCSA-N
XLogP4.78
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58043976) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCC[C@@H]1c1ccc(Cc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is KCNUCGPDYKYXBD-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H38FN5O3/c1-38-11-5-8-30(38)23-9-10-27(37-19-23)15-24-14-25(20-39(2)34(24)43)28-17-26(36)18-32(29(28)21-42)41-13-12-40-31-7-4-3-6-22(31)16-33(40)35(41)44/h9-10,14,16-20,30,42H,3-8,11-13,15,21H2,1-2H3/t30-/m1/s1.
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 595.72 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58043976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).