(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C34H39F3N4O — CID 145100165

IUPAC(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2cc(C(F)(F)F)ccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C34H39F3N4O/c1-25(2)41(20-17-29-23-40-32-21-30(34(35,36)37)14-15-31(29)32)24-28-11-9-26(10-12-28)7-4-3-5-19-39-33(42)16-13-27-8-6-18-38-22-27/h6,8-16,18,21-23,25,40H,3-5,7,17,19-20,24H2,1-2H3,(H,39,42)/b16-13+
InChIKeyMXEKROTYHJENKF-DTQAZKPQSA-N
MW576.71 g/mol
LogP7.58
Rot. Bonds14

About (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100165) has the molecular formula C34H39F3N4O and a molecular weight of 576.71 g/mol. Its IUPAC name is (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID145100165
Molecular FormulaC34H39F3N4O
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Name(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2cc(C(F)(F)F)ccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C34H39F3N4O/c1-25(2)41(20-17-29-23-40-32-21-30(34(35,36)37)14-15-31(29)32)24-28-11-9-26(10-12-28)7-4-3-5-19-39-33(42)16-13-27-8-6-18-38-22-27/h6,8-16,18,21-23,25,40H,3-5,7,17,19-20,24H2,1-2H3,(H,39,42)/b16-13+
InChIKeyMXEKROTYHJENKF-DTQAZKPQSA-N
XLogP7.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 145100165) is (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1c[nH]c2cc(C(F)(F)F)ccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is MXEKROTYHJENKF-DTQAZKPQSA-N. The full InChI is InChI=1S/C34H39F3N4O/c1-25(2)41(20-17-29-23-40-32-21-30(34(35,36)37)14-15-31(29)32)24-28-11-9-26(10-12-28)7-4-3-5-19-39-33(42)16-13-27-8-6-18-38-22-27/h6,8-16,18,21-23,25,40H,3-5,7,17,19-20,24H2,1-2H3,(H,39,42)/b16-13+.
What are the key properties of (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 576.71 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).