4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile

C29H32FN5O3 — CID 126652280

IUPAC4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)n1c2[nH]c3cc(C#N)ccc3c2c(=O)c2cc(CO)c(N3CCC(N4CCOCC4)CC3)c(F)c21
InChIInChI=1S/C29H32FN5O3/c1-17(2)35-27-22(28(37)24-21-4-3-18(15-31)13-23(21)32-29(24)35)14-19(16-36)26(25(27)30)34-7-5-20(6-8-34)33-9-11-38-12-10-33/h3-4,13-14,17,20,32,36H,5-12,16H2,1-2H3
InChIKeySJPBOKDFCZNGGV-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.02
Rot. Bonds4

About 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile

4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 126652280) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
PubChem CID126652280
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)n1c2[nH]c3cc(C#N)ccc3c2c(=O)c2cc(CO)c(N3CCC(N4CCOCC4)CC3)c(F)c21
InChIInChI=1S/C29H32FN5O3/c1-17(2)35-27-22(28(37)24-21-4-3-18(15-31)13-23(21)32-29(24)35)14-19(16-36)26(25(27)30)34-7-5-20(6-8-34)33-9-11-38-12-10-33/h3-4,13-14,17,20,32,36H,5-12,16H2,1-2H3
InChIKeySJPBOKDFCZNGGV-UHFFFAOYSA-N
XLogP4.02
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-4-fluoro-8-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-5-propan-2-yl-6H-indolo[2,3-b]quinolin-11-one
CID 131990433
ethane;2-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 144908655
2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342593
2-ethyl-4-fluoro-8-methyl-3-(4-methylpiperazin-1-yl)-5-propan-2-yl-6H-indolo[2,3-b]quinolin-11-one;2-ethyl-4-fluoro-3-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile;2-ethyl-4-fluoro-11-oxo-5-propan-2-yl-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 160801434
5-cyclobutyl-4-fluoro-2-methoxy-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342601
2-ethyl-4-fluoro-11-oxo-5-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118347618
ethane;4-fluoro-2-methoxy-3-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 144908666
4-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342493
7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile
CID 118342535
4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 163724380
3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 134536766
3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 134524219

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The IUPAC name of 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 126652280) is 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.
What is the SMILES notation for 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The canonical SMILES for 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is CC(C)n1c2[nH]c3cc(C#N)ccc3c2c(=O)c2cc(CO)c(N3CCC(N4CCOCC4)CC3)c(F)c21.
What is the InChIKey of 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The InChIKey is SJPBOKDFCZNGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-17(2)35-27-22(28(37)24-21-4-3-18(15-31)13-23(21)32-29(24)35)14-19(16-36)26(25(27)30)34-7-5-20(6-8-34)33-9-11-38-12-10-33/h3-4,13-14,17,20,32,36H,5-12,16H2,1-2H3.
What are the key properties of 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 517.61 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(hydroxymethyl)-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 126652280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).