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

C27H31N5O — CID 118342613

IUPAC3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIInChI=1S/C27H31N5O/c1-16(2)20-13-21-24(14-23(20)31-10-8-30(5)9-11-31)32(17(3)4)27-25(26(21)33)19-7-6-18(15-28)12-22(19)29-27/h6-7,12-14,16-17,29H,8-11H2,1-5H3
InChIKeyYTSQDQMEPSWWAH-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.96
Rot. Bonds3

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

3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 118342613) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
PubChem CID118342613
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
SMILESCC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIInChI=1S/C27H31N5O/c1-16(2)20-13-21-24(14-23(20)31-10-8-30(5)9-11-31)32(17(3)4)27-25(26(21)33)19-7-6-18(15-28)12-22(19)29-27/h6-7,12-14,16-17,29H,8-11H2,1-5H3
InChIKeyYTSQDQMEPSWWAH-UHFFFAOYSA-N
XLogP4.96
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-(4-Amino-1-piperidinyl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo(b)carbazole-3-carbonitrile
CID 66834636
9-ethyl-6,6-dimethyl-11-oxo-8-(piperazin-1-yl)-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834254
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-cyclopropylpiperazin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 57399905
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 118342613) is 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile is CC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile?
The InChIKey is YTSQDQMEPSWWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-16(2)20-13-21-24(14-23(20)31-10-8-30(5)9-11-31)32(17(3)4)27-25(26(21)33)19-7-6-18(15-28)12-22(19)29-27/h6-7,12-14,16-17,29H,8-11H2,1-5H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile?
3-(4-methylpiperazin-1-yl)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 441.58 g/mol, XLogP of 4.96, 3 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)-11-oxo-2,5-di(propan-2-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 118342613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).