1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol

C40H35F3N4O2 — CID 151476268

IUPAC1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
SMILESOC(CNCCc1c[nH]c2ccccc12)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C40H35F3N4O2/c41-26-9-12-38-33(17-26)32-6-2-4-8-37(32)46(38)22-30(23-47-39-13-10-27(42)18-34(39)35-19-28(43)11-14-40(35)47)49-24-29(48)21-44-16-15-25-20-45-36-7-3-1-5-31(25)36/h1-14,17-20,29-30,44-45,48H,15-16,21-24H2
InChIKeyPLMZSZMYTDVUGQ-UHFFFAOYSA-N
MW660.74 g/mol
LogP8.08
Rot. Bonds12

About 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol

1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol (PubChem CID 151476268) has the molecular formula C40H35F3N4O2 and a molecular weight of 660.74 g/mol. Its IUPAC name is 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
PubChem CID151476268
Molecular FormulaC40H35F3N4O2
Molecular Weight660.74 g/mol
Exact Mass660.27
IUPAC Name1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
SMILESOC(CNCCc1c[nH]c2ccccc12)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C40H35F3N4O2/c41-26-9-12-38-33(17-26)32-6-2-4-8-37(32)46(38)22-30(23-47-39-13-10-27(42)18-34(39)35-19-28(43)11-14-40(35)47)49-24-29(48)21-44-16-15-25-20-45-36-7-3-1-5-31(25)36/h1-14,17-20,29-30,44-45,48H,15-16,21-24H2
InChIKeyPLMZSZMYTDVUGQ-UHFFFAOYSA-N
XLogP8.08
TPSA67.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol (CID 151476268) is 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol is OC(CNCCc1c[nH]c2ccccc12)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol?
The InChIKey is PLMZSZMYTDVUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N4O2/c41-26-9-12-38-33(17-26)32-6-2-4-8-37(32)46(38)22-30(23-47-39-13-10-27(42)18-34(39)35-19-28(43)11-14-40(35)47)49-24-29(48)21-44-16-15-25-20-45-36-7-3-1-5-31(25)36/h1-14,17-20,29-30,44-45,48H,15-16,21-24H2.
What are the key properties of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol?
1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol has a molecular weight of 660.74 g/mol, XLogP of 8.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 151476268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).