(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

C32H32ClF2N3O2 — CID 163806743

IUPAC(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F
InChIInChI=1S/C32H32ClF2N3O2/c1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3/h7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3/b13-7+,30-23+
InChIKeyZRDBOHXBEIHCQC-ATVUHQOTSA-N
MW564.08 g/mol
LogP8.06
Rot. Bonds11

About (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (PubChem CID 163806743) has the molecular formula C32H32ClF2N3O2 and a molecular weight of 564.08 g/mol. Its IUPAC name is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

Compound Name(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
PubChem CID163806743
Molecular FormulaC32H32ClF2N3O2
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F
InChIInChI=1S/C32H32ClF2N3O2/c1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3/h7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3/b13-7+,30-23+
InChIKeyZRDBOHXBEIHCQC-ATVUHQOTSA-N
XLogP8.06
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 58.06
H-Bond Donors ≤ 51
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'}

Analyze (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide with MolForge

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Related Compounds

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(1H-indol-4-yloxy)ethylamino]methyl]piperidin-1-yl]methanone
CID 132247301
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44533324
2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide
CID 44534133
(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
CID 122193132
(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
CID 122193134
(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
CID 122193237
(2S)-2-[(6-chloro-2-pyridinyl)oxymethyl]-4-[(6-fluoro-1H-indol-3-yl)methyl]morpholine
CID 127028185
2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 44534139
1h-Indole,3-[2-[4-(4-chlorophenoxy)-1-piperidinyl]ethyl]-
CID 21428691
1h-Indole,3-[2-[4-(3-chlorophenoxy)-1-piperidinyl]ethyl]-
CID 21428727
6-fluoro-3-(6-((1-methylpiperidin-4-yl)oxy)pyridin-3-yl)-1H-indole
CID 118292944
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enamide
CID 44591420

Frequently Asked Questions

What is the IUPAC name of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?
The IUPAC name of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (CID 163806743) is (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.
What is the SMILES notation for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?
The canonical SMILES for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.
What is the InChIKey of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?
The InChIKey is ZRDBOHXBEIHCQC-ATVUHQOTSA-N. The full InChI is InChI=1S/C32H32ClF2N3O2/c1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3/h7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3/b13-7+,30-23+.
What are the key properties of (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?
(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide has a molecular weight of 564.08 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 163806743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).