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

C31H27F6N3O2 — CID 11556112

IUPAC3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
SMILESCc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H27F6N3O2/c1-19-14-23-16-24(29(42,30(32,33)34)31(35,36)37)10-11-27(23)40(19)18-20-6-5-7-21(15-20)28(41)39(2)13-12-22-17-38-26-9-4-3-8-25(22)26/h3-11,14-17,38,42H,12-13,18H2,1-2H3
InChIKeyKZOOYWCZVJGEMB-UHFFFAOYSA-N
MW587.56 g/mol
LogP7.11
Rot. Bonds7

About 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide (PubChem CID 11556112) 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-methylindol-1-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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
PubChem CID11556112
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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
SMILESCc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H27F6N3O2/c1-19-14-23-16-24(29(42,30(32,33)34)31(35,36)37)10-11-27(23)40(19)18-20-6-5-7-21(15-20)28(41)39(2)13-12-22-17-38-26-9-4-3-8-25(22)26/h3-11,14-17,38,42H,12-13,18H2,1-2H3
InChIKeyKZOOYWCZVJGEMB-UHFFFAOYSA-N
XLogP7.11
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide;2-(1H-indol-3-yl)-N-methylethanamine
CID 160809200
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42777128
N-[2-(1H-indol-3-yl)ethyl]-N-methyl-4-pyridin-4-ylbenzamide
CID 44587808
2-chloro-6-fluoro-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
CID 113083988
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 79792358
1-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-propylurea
CID 110749017
2-[2-(1H-indol-3-yl)ethylamino]-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-4-carboxamide
CID 109173085
N-[2-(1H-indol-3-yl)ethyl]benzohydrazide
CID 151440969
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-N-[(E)-prop-1-enyl]acetamide
CID 73294065

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide (CID 11556112) is 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-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-methylindol-1-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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide is Cc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1cccc(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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide?
The InChIKey is KZOOYWCZVJGEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2/c1-19-14-23-16-24(29(42,30(32,33)34)31(35,36)37)10-11-27(23)40(19)18-20-6-5-7-21(15-20)28(41)39(2)13-12-22-17-38-26-9-4-3-8-25(22)26/h3-11,14-17,38,42H,12-13,18H2,1-2H3.
What are the key properties of 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide has a molecular weight of 587.56 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 11556112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).