ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline

C32H43FN4O — CID 142006380

IUPACethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
SMILESCC.CC.COc1cc(N2CCN(C3CCC(c4c[nH]c5cc(F)ccc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H31FN4O.2C2H6/c1-34-23-15-20-3-2-10-30-28(20)27(17-23)33-13-11-32(12-14-33)22-7-4-19(5-8-22)25-18-31-26-16-21(29)6-9-24(25)26;2*1-2/h2-3,6,9-10,15-19,22,31H,4-5,7-8,11-14H2,1H3;2*1-2H3
InChIKeyPMZBNWFIHQUHDR-UHFFFAOYSA-N
MW518.72 g/mol
LogP7.76
Rot. Bonds4

About ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline

ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline (PubChem CID 142006380) has the molecular formula C32H43FN4O and a molecular weight of 518.72 g/mol. Its IUPAC name is ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline.

Molecular Properties

Compound Nameethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
PubChem CID142006380
Molecular FormulaC32H43FN4O
Molecular Weight518.72 g/mol
Exact Mass518.34
IUPAC Nameethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
SMILESCC.CC.COc1cc(N2CCN(C3CCC(c4c[nH]c5cc(F)ccc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C28H31FN4O.2C2H6/c1-34-23-15-20-3-2-10-30-28(20)27(17-23)33-13-11-32(12-14-33)22-7-4-19(5-8-22)25-18-31-26-16-21(29)6-9-24(25)26;2*1-2/h2-3,6,9-10,15-19,22,31H,4-5,7-8,11-14H2,1H3;2*1-2H3
InChIKeyPMZBNWFIHQUHDR-UHFFFAOYSA-N
XLogP7.76
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
The IUPAC name of ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline (CID 142006380) is ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline.
What is the SMILES notation for ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
The canonical SMILES for ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline is CC.CC.COc1cc(N2CCN(C3CCC(c4c[nH]c5cc(F)ccc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
The InChIKey is PMZBNWFIHQUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O.2C2H6/c1-34-23-15-20-3-2-10-30-28(20)27(17-23)33-13-11-32(12-14-33)22-7-4-19(5-8-22)25-18-31-26-16-21(29)6-9-24(25)26;2*1-2/h2-3,6,9-10,15-19,22,31H,4-5,7-8,11-14H2,1H3;2*1-2H3.
What are the key properties of ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline?
ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline has a molecular weight of 518.72 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline is sourced from PubChem (CID 142006380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).