4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile

C27H28FN5O2 — CID 10183887

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile
SMILESCc1cc2c(F)c(Oc3ccnc4cc(OCCCN5CCN(C)CC5)c(C#N)cc34)ccc2[nH]1
InChIInChI=1S/C27H28FN5O2/c1-18-14-21-22(31-18)4-5-25(27(21)28)35-24-6-7-30-23-16-26(19(17-29)15-20(23)24)34-13-3-8-33-11-9-32(2)10-12-33/h4-7,14-16,31H,3,8-13H2,1-2H3
InChIKeyISKZMHUSPPQDMM-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.84
Rot. Bonds7

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile (PubChem CID 10183887) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile
PubChem CID10183887
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile
SMILESCc1cc2c(F)c(Oc3ccnc4cc(OCCCN5CCN(C)CC5)c(C#N)cc34)ccc2[nH]1
InChIInChI=1S/C27H28FN5O2/c1-18-14-21-22(31-18)4-5-25(27(21)28)35-24-6-7-30-23-16-26(19(17-29)15-20(23)24)34-13-3-8-33-11-9-32(2)10-12-33/h4-7,14-16,31H,3,8-13H2,1-2H3
InChIKeyISKZMHUSPPQDMM-UHFFFAOYSA-N
XLogP4.84
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Anlotinib
CID 25017411
6-Methoxy-4-[(5-methoxy-2,4-dimethylphenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328934
4-Phenylamino-3-quinolinecarbonitrile 22
CID 5330091
4-Phenylamino-3-quinolinecarbonitrile 23
CID 5330092
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
CID 11154398
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11362047
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11406934
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-5-fluoro-1H-indole
CID 11751188
3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11774334
3-{4-[4-(3,4-Dimethoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11166018
1,4-Dioxino[2,3-f]quinoline,2-[[3,6-dihydro-4-(1H-indol-3-yl)-1(2H)-pyridinyl]methyl]-2,3-dihydro-8-methyl-,(2S)-
CID 9866320
2-Amino-4-(3-methoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 9944798

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile (CID 10183887) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile is Cc1cc2c(F)c(Oc3ccnc4cc(OCCCN5CCN(C)CC5)c(C#N)cc34)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile?
The InChIKey is ISKZMHUSPPQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-18-14-21-22(31-18)4-5-25(27(21)28)35-24-6-7-30-23-16-26(19(17-29)15-20(23)24)34-13-3-8-33-11-9-32(2)10-12-33/h4-7,14-16,31H,3,8-13H2,1-2H3.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile has a molecular weight of 473.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carbonitrile is sourced from PubChem (CID 10183887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).