2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile

C25H27N5O — CID 157092292

IUPAC2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile
SMILESCc1cc2c(cc1OCCCN1CCN(C)CC1)ncc1c3ccc(C#N)cc3[nH]c21
InChIInChI=1S/C25H27N5O/c1-17-12-20-22(14-24(17)31-11-3-6-30-9-7-29(2)8-10-30)27-16-21-19-5-4-18(15-26)13-23(19)28-25(20)21/h4-5,12-14,16,28H,3,6-11H2,1-2H3
InChIKeyJCDICUYCGXTQCY-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.07
Rot. Bonds5

About 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile

2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile (PubChem CID 157092292) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile
PubChem CID157092292
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile
SMILESCc1cc2c(cc1OCCCN1CCN(C)CC1)ncc1c3ccc(C#N)cc3[nH]c21
InChIInChI=1S/C25H27N5O/c1-17-12-20-22(14-24(17)31-11-3-6-30-9-7-29(2)8-10-30)27-16-21-19-5-4-18(15-26)13-23(19)28-25(20)21/h4-5,12-14,16,28H,3,6-11H2,1-2H3
InChIKeyJCDICUYCGXTQCY-UHFFFAOYSA-N
XLogP4.07
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile?
The IUPAC name of 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile (CID 157092292) is 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile.
What is the SMILES notation for 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile?
The canonical SMILES for 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile is Cc1cc2c(cc1OCCCN1CCN(C)CC1)ncc1c3ccc(C#N)cc3[nH]c21.
What is the InChIKey of 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile?
The InChIKey is JCDICUYCGXTQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-12-20-22(14-24(17)31-11-3-6-30-9-7-29(2)8-10-30)27-16-21-19-5-4-18(15-26)13-23(19)28-25(20)21/h4-5,12-14,16,28H,3,6-11H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile?
2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile has a molecular weight of 413.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile is sourced from PubChem (CID 157092292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).