1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C33H43ClF2N6O — CID 175409586

IUPAC1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCCCCCCCCn2ccc3ccc(Cl)cc32)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C33H43ClF2N6O/c34-28-10-9-27-13-16-41(32(27)21-28)15-8-6-4-2-1-3-5-7-14-39-17-19-40(20-18-39)23-33(43,24-42-26-37-25-38-42)30-12-11-29(35)22-31(30)36/h9-13,16,21-22,25-26,43H,1-8,14-15,17-20,23-24H2
InChIKeyXPKMLLHHVFFDSR-UHFFFAOYSA-N
MW613.20 g/mol
LogP6.49
Rot. Bonds16

About 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 175409586) has the molecular formula C33H43ClF2N6O and a molecular weight of 613.20 g/mol. Its IUPAC name is 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID175409586
Molecular FormulaC33H43ClF2N6O
Molecular Weight613.20 g/mol
Exact Mass612.32
IUPAC Name1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCCCCCCCCn2ccc3ccc(Cl)cc32)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C33H43ClF2N6O/c34-28-10-9-27-13-16-41(32(27)21-28)15-8-6-4-2-1-3-5-7-14-39-17-19-40(20-18-39)23-33(43,24-42-26-37-25-38-42)30-12-11-29(35)22-31(30)36/h9-13,16,21-22,25-26,43H,1-8,14-15,17-20,23-24H2
InChIKeyXPKMLLHHVFFDSR-UHFFFAOYSA-N
XLogP6.49
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.20
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 175409586) is 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCCCCCCCCn2ccc3ccc(Cl)cc32)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is XPKMLLHHVFFDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClF2N6O/c34-28-10-9-27-13-16-41(32(27)21-28)15-8-6-4-2-1-3-5-7-14-39-17-19-40(20-18-39)23-33(43,24-42-26-37-25-38-42)30-12-11-29(35)22-31(30)36/h9-13,16,21-22,25-26,43H,1-8,14-15,17-20,23-24H2.
What are the key properties of 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 613.20 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 175409586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).