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

C28H33N5O — CID 118347646

IUPAC3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIInChI=1S/C28H33N5O/c1-17(2)12-20-14-22-25(15-24(20)32-10-8-31(5)9-11-32)33(18(3)4)28-26(27(22)34)21-7-6-19(16-29)13-23(21)30-28/h6-7,13-15,17-18,30H,8-12H2,1-5H3
InChIKeyPBOJHYMQYDDQOP-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.04
Rot. Bonds4

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

3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 118347646) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
PubChem CID118347646
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIInChI=1S/C28H33N5O/c1-17(2)12-20-14-22-25(15-24(20)32-10-8-31(5)9-11-32)33(18(3)4)28-26(27(22)34)21-7-6-19(16-29)13-23(21)30-28/h6-7,13-15,17-18,30H,8-12H2,1-5H3
InChIKeyPBOJHYMQYDDQOP-UHFFFAOYSA-N
XLogP5.04
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-2-propyl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342529
8-(4-isopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 49805004
8-(4-Cyclobutyl-piperazin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 49806718
9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834997
3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342418
4-fluoro-3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342602
3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342603
3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342613
2-ethyl-3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342621
2-bromo-3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342636
2,4-difluoro-3-(4-methylpiperazin-1-yl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342650
8-(4-(dimethylamino)piperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 127040603

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 118347646) is 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is CC(C)Cc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The InChIKey is PBOJHYMQYDDQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-17(2)12-20-14-22-25(15-24(20)32-10-8-31(5)9-11-32)33(18(3)4)28-26(27(22)34)21-7-6-19(16-29)13-23(21)30-28/h6-7,13-15,17-18,30H,8-12H2,1-5H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?
3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 455.61 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-2-(2-methylpropyl)-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 118347646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).