6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole

C29H36N4O — CID 68641087

IUPAC6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole
SMILESCCCCCc1cnc2[nH]c3ccc(-c4ccc(OCCN5CCN(C)CC5)cc4)cc3c2c1
InChIInChI=1S/C29H36N4O/c1-3-4-5-6-22-19-27-26-20-24(9-12-28(26)31-29(27)30-21-22)23-7-10-25(11-8-23)34-18-17-33-15-13-32(2)14-16-33/h7-12,19-21H,3-6,13-18H2,1-2H3,(H,30,31)
InChIKeyGVCAETQXAWYALC-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.74
Rot. Bonds9

About 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole

6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole (PubChem CID 68641087) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole
PubChem CID68641087
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole
SMILESCCCCCc1cnc2[nH]c3ccc(-c4ccc(OCCN5CCN(C)CC5)cc4)cc3c2c1
InChIInChI=1S/C29H36N4O/c1-3-4-5-6-22-19-27-26-20-24(9-12-28(26)31-29(27)30-21-22)23-7-10-25(11-8-23)34-18-17-33-15-13-32(2)14-16-33/h7-12,19-21H,3-6,13-18H2,1-2H3,(H,30,31)
InChIKeyGVCAETQXAWYALC-UHFFFAOYSA-N
XLogP5.74
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine
CID 66766203
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
3-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-one
CID 167859961
1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
CID 56955425
6-(4-methoxyphenyl)-2-pentyl-9H-pyrido[2,3-b]indole
CID 68762162
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
6-(4-methoxyphenyl)-4-pentyl-9H-pyrido[2,3-b]indole
CID 68759369
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole?
The IUPAC name of 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole (CID 68641087) is 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole is CCCCCc1cnc2[nH]c3ccc(-c4ccc(OCCN5CCN(C)CC5)cc4)cc3c2c1.
What is the InChIKey of 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole?
The InChIKey is GVCAETQXAWYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-3-4-5-6-22-19-27-26-20-24(9-12-28(26)31-29(27)30-21-22)23-7-10-25(11-8-23)34-18-17-33-15-13-32(2)14-16-33/h7-12,19-21H,3-6,13-18H2,1-2H3,(H,30,31).
What are the key properties of 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole?
6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole has a molecular weight of 456.63 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pentyl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 68641087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).