1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one

C55H62Cl2F2N8O3 — CID 174548474

IUPAC1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
SMILESCN1CCN(C(Cn2cc(C(=O)N3CCC(c4ccccc4F)CC3)c3ccc(Cl)cc32)C(=O)C(Cn2cc(C(=O)N3CCC(c4ccccc4F)CC3)c3ccc(Cl)cc32)N2CCN(C)CC2)CC1
InChIInChI=1S/C55H62Cl2F2N8O3/c1-60-23-27-62(28-24-60)51(35-66-33-45(43-13-11-39(56)31-49(43)66)54(69)64-19-15-37(16-20-64)41-7-3-5-9-47(41)58)53(68)52(63-29-25-61(2)26-30-63)36-67-34-46(44-14-12-40(57)32-50(44)67)55(70)65-21-17-38(18-22-65)42-8-4-6-10-48(42)59/h3-14,31-34,37-38,51-52H,15-30,35-36H2,1-2H3
InChIKeyDFMOBUHSDGBWET-UHFFFAOYSA-N
MW992.06 g/mol
LogP8.72
Rot. Bonds12

About 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one

1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one (PubChem CID 174548474) has the molecular formula C55H62Cl2F2N8O3 and a molecular weight of 992.06 g/mol. Its IUPAC name is 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
PubChem CID174548474
Molecular FormulaC55H62Cl2F2N8O3
Molecular Weight992.06 g/mol
Exact Mass990.43
IUPAC Name1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
SMILESCN1CCN(C(Cn2cc(C(=O)N3CCC(c4ccccc4F)CC3)c3ccc(Cl)cc32)C(=O)C(Cn2cc(C(=O)N3CCC(c4ccccc4F)CC3)c3ccc(Cl)cc32)N2CCN(C)CC2)CC1
InChIInChI=1S/C55H62Cl2F2N8O3/c1-60-23-27-62(28-24-60)51(35-66-33-45(43-13-11-39(56)31-49(43)66)54(69)64-19-15-37(16-20-64)41-7-3-5-9-47(41)58)53(68)52(63-29-25-61(2)26-30-63)36-67-34-46(44-14-12-40(57)32-50(44)67)55(70)65-21-17-38(18-22-65)42-8-4-6-10-48(42)59/h3-14,31-34,37-38,51-52H,15-30,35-36H2,1-2H3
InChIKeyDFMOBUHSDGBWET-UHFFFAOYSA-N
XLogP8.72
TPSA80.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.06
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The IUPAC name of 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one (CID 174548474) is 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The canonical SMILES for 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one is CN1CCN(C(Cn2cc(C(=O)N3CCC(c4ccccc4F)CC3)c3ccc(Cl)cc32)C(=O)C(Cn2cc(C(=O)N3CCC(c4ccccc4F)CC3)c3ccc(Cl)cc32)N2CCN(C)CC2)CC1.
What is the InChIKey of 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The InChIKey is DFMOBUHSDGBWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62Cl2F2N8O3/c1-60-23-27-62(28-24-60)51(35-66-33-45(43-13-11-39(56)31-49(43)66)54(69)64-19-15-37(16-20-64)41-7-3-5-9-47(41)58)53(68)52(63-29-25-61(2)26-30-63)36-67-34-46(44-14-12-40(57)32-50(44)67)55(70)65-21-17-38(18-22-65)42-8-4-6-10-48(42)59/h3-14,31-34,37-38,51-52H,15-30,35-36H2,1-2H3.
What are the key properties of 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one has a molecular weight of 992.06 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one is sourced from PubChem (CID 174548474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).