3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide

C31H27F6N3O2 — CID 87666400

IUPAC3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
SMILESCc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H27F6N3O2/c1-18-24(25-16-22(10-11-27(25)39-18)29(42,30(32,33)34)31(35,36)37)15-19-6-5-7-20(14-19)28(41)40(2)13-12-21-17-38-26-9-4-3-8-23(21)26/h3-11,14,16-17,38-39,42H,12-13,15H2,1-2H3
InChIKeyVAFZRXISRVHYRO-UHFFFAOYSA-N
MW587.56 g/mol
LogP7.18
Rot. Bonds7

About 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide

3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide (PubChem CID 87666400) has the molecular formula C31H27F6N3O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
PubChem CID87666400
Molecular FormulaC31H27F6N3O2
Molecular Weight587.56 g/mol
Exact Mass587.20
IUPAC Name3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
SMILESCc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H27F6N3O2/c1-18-24(25-16-22(10-11-27(25)39-18)29(42,30(32,33)34)31(35,36)37)15-19-6-5-7-20(14-19)28(41)40(2)13-12-21-17-38-26-9-4-3-8-23(21)26/h3-11,14,16-17,38-39,42H,12-13,15H2,1-2H3
InChIKeyVAFZRXISRVHYRO-UHFFFAOYSA-N
XLogP7.18
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide (CID 87666400) is 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide is Cc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide?
The InChIKey is VAFZRXISRVHYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2/c1-18-24(25-16-22(10-11-27(25)39-18)29(42,30(32,33)34)31(35,36)37)15-19-6-5-7-20(14-19)28(41)40(2)13-12-21-17-38-26-9-4-3-8-23(21)26/h3-11,14,16-17,38-39,42H,12-13,15H2,1-2H3.
What are the key properties of 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide?
3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide has a molecular weight of 587.56 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-1H-indol-3-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 87666400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).