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

C28H30BrN5O2 — CID 118342593

IUPAC2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)n1c2cc(N3CCC(N4CCOCC4)CC3)c(Br)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIInChI=1S/C28H30BrN5O2/c1-17(2)34-24-15-25(33-7-5-19(6-8-33)32-9-11-36-12-10-32)22(29)14-21(24)27(35)26-20-4-3-18(16-30)13-23(20)31-28(26)34/h3-4,13-15,17,19,31H,5-12H2,1-2H3
InChIKeyDWDVWWZQSAHFFA-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.15
Rot. Bonds3

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

2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 118342593) has the molecular formula C28H30BrN5O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
PubChem CID118342593
Molecular FormulaC28H30BrN5O2
Molecular Weight548.49 g/mol
Exact Mass547.16
IUPAC Name2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)n1c2cc(N3CCC(N4CCOCC4)CC3)c(Br)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIInChI=1S/C28H30BrN5O2/c1-17(2)34-24-15-25(33-7-5-19(6-8-33)32-9-11-36-12-10-32)22(29)14-21(24)27(35)26-20-4-3-18(16-30)13-23(20)31-28(26)34/h3-4,13-15,17,19,31H,5-12H2,1-2H3
InChIKeyDWDVWWZQSAHFFA-UHFFFAOYSA-N
XLogP5.15
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-2-prop-1-en-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342625
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-8-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-5-propan-2-yl-6H-indolo[2,3-b]quinolin-11-one
CID 131990433
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
1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 139519046
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
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile
CID 82713075
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890

Frequently Asked Questions

What is the IUPAC name of 2-bromo-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 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) is 2-bromo-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 2-bromo-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 2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is CC(C)n1c2cc(N3CCC(N4CCOCC4)CC3)c(Br)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.
What is the InChIKey of 2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The InChIKey is DWDVWWZQSAHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN5O2/c1-17(2)34-24-15-25(33-7-5-19(6-8-33)32-9-11-36-12-10-32)22(29)14-21(24)27(35)26-20-4-3-18(16-30)13-23(20)31-28(26)34/h3-4,13-15,17,19,31H,5-12H2,1-2H3.
What are the key properties of 2-bromo-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
2-bromo-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 548.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-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 118342593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).