N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide

C29H27F3N4O — CID 42803888

IUPACN-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCc1cccc2c(C(CC(=O)N(CCC#N)Cc3cccnc3)c3ccccc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C29H27F3N4O/c1-2-21-9-5-11-23-25(18-35-28(21)23)24(22-10-3-4-12-26(22)29(30,31)32)16-27(37)36(15-7-13-33)19-20-8-6-14-34-17-20/h3-6,8-12,14,17-18,24,35H,2,7,15-16,19H2,1H3
InChIKeyJNKAHYMNJOLFPN-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.61
Rot. Bonds9

About N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide

N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 42803888) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID42803888
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC NameN-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCc1cccc2c(C(CC(=O)N(CCC#N)Cc3cccnc3)c3ccccc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C29H27F3N4O/c1-2-21-9-5-11-23-25(18-35-28(21)23)24(22-10-3-4-12-26(22)29(30,31)32)16-27(37)36(15-7-13-33)19-20-8-6-14-34-17-20/h3-6,8-12,14,17-18,24,35H,2,7,15-16,19H2,1H3
InChIKeyJNKAHYMNJOLFPN-UHFFFAOYSA-N
XLogP6.61
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803891
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 42803892
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 86864868
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide (CID 42803888) is N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide is CCc1cccc2c(C(CC(=O)N(CCC#N)Cc3cccnc3)c3ccccc3C(F)(F)F)c[nH]c12.
What is the InChIKey of N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JNKAHYMNJOLFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-2-21-9-5-11-23-25(18-35-28(21)23)24(22-10-3-4-12-26(22)29(30,31)32)16-27(37)36(15-7-13-33)19-20-8-6-14-34-17-20/h3-6,8-12,14,17-18,24,35H,2,7,15-16,19H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide?
N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 504.56 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 42803888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).