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

C42H41F6N5O2 — CID 160809200

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;2-(1H-indol-3-yl)-N-methylethanamine
SMILESCNCCc1c[nH]c2ccccc12.Cc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H27F6N3O2.C11H14N2/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;1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h3-11,14-17,38,42H,12-13,18H2,1-2H3;2-5,8,12-13H,6-7H2,1H3
InChIKeySECAGELPJCGTNJ-UHFFFAOYSA-N
MW761.81 g/mol
LogP9.04
Rot. Bonds10

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;2-(1H-indol-3-yl)-N-methylethanamine

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 (PubChem CID 160809200) has the molecular formula C42H41F6N5O2 and a molecular weight of 761.81 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;2-(1H-indol-3-yl)-N-methylethanamine.

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;2-(1H-indol-3-yl)-N-methylethanamine
PubChem CID160809200
Molecular FormulaC42H41F6N5O2
Molecular Weight761.81 g/mol
Exact Mass761.32
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;2-(1H-indol-3-yl)-N-methylethanamine
SMILESCNCCc1c[nH]c2ccccc12.Cc1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H27F6N3O2.C11H14N2/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;1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h3-11,14-17,38,42H,12-13,18H2,1-2H3;2-5,8,12-13H,6-7H2,1H3
InChIKeySECAGELPJCGTNJ-UHFFFAOYSA-N
XLogP9.04
TPSA89.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;2-(1H-indol-3-yl)-N-methylethanamine 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
CID 11556112
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 79792358
2-[2-(1H-indol-3-yl)ethylamino]-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-4-carboxamide
CID 109173085
1-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-propylurea
CID 110749017
N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985537
N-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)benzamide
CID 51200340
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
2-(1H-indol-3-yl)-N-methylethanamine;4-[2-(methylamino)ethyl]phenol
CID 143831830
3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide
CID 582592
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42777128
6-N-[2-(dimethylamino)ethyl]-2-N-[2-(1H-indol-3-yl)ethyl]pyridine-2,6-dicarboxamide
CID 109096308

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;2-(1H-indol-3-yl)-N-methylethanamine?
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;2-(1H-indol-3-yl)-N-methylethanamine (CID 160809200) 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;2-(1H-indol-3-yl)-N-methylethanamine.
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;2-(1H-indol-3-yl)-N-methylethanamine?
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;2-(1H-indol-3-yl)-N-methylethanamine is CNCCc1c[nH]c2ccccc12.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;2-(1H-indol-3-yl)-N-methylethanamine?
The InChIKey is SECAGELPJCGTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2.C11H14N2/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;1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h3-11,14-17,38,42H,12-13,18H2,1-2H3;2-5,8,12-13H,6-7H2,1H3.
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;2-(1H-indol-3-yl)-N-methylethanamine?
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 has a molecular weight of 761.81 g/mol, XLogP of 9.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 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;2-(1H-indol-3-yl)-N-methylethanamine is sourced from PubChem (CID 160809200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).