5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole

C33H34ClFN2 — CID 167255573

IUPAC5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole
SMILESCCc1cccc(CC)c1/C=C1/CCN(Cc2cc(F)ccc2Cl)C/C1=C(/C)c1ccc2[nH]ccc2c1
InChIInChI=1S/C33H34ClFN2/c1-4-23-7-6-8-24(5-2)30(23)19-26-14-16-37(20-28-18-29(35)10-11-32(28)34)21-31(26)22(3)25-9-12-33-27(17-25)13-15-36-33/h6-13,15,17-19,36H,4-5,14,16,20-21H2,1-3H3/b26-19-,31-22+
InChIKeyMUEQNRKHULSHSX-ZIZNWYOXSA-N
MW513.10 g/mol
LogP8.85
Rot. Bonds6

About 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole

5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole (PubChem CID 167255573) has the molecular formula C33H34ClFN2 and a molecular weight of 513.10 g/mol. Its IUPAC name is 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole.

Molecular Properties

Compound Name5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole
PubChem CID167255573
Molecular FormulaC33H34ClFN2
Molecular Weight513.10 g/mol
Exact Mass512.24
IUPAC Name5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole
SMILESCCc1cccc(CC)c1/C=C1/CCN(Cc2cc(F)ccc2Cl)C/C1=C(/C)c1ccc2[nH]ccc2c1
InChIInChI=1S/C33H34ClFN2/c1-4-23-7-6-8-24(5-2)30(23)19-26-14-16-37(20-28-18-29(35)10-11-32(28)34)21-31(26)22(3)25-9-12-33-27(17-25)13-15-36-33/h6-13,15,17-19,36H,4-5,14,16,20-21H2,1-3H3/b26-19-,31-22+
InChIKeyMUEQNRKHULSHSX-ZIZNWYOXSA-N
XLogP8.85
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole?
The IUPAC name of 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole (CID 167255573) is 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole.
What is the SMILES notation for 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole?
The canonical SMILES for 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole is CCc1cccc(CC)c1/C=C1/CCN(Cc2cc(F)ccc2Cl)C/C1=C(/C)c1ccc2[nH]ccc2c1.
What is the InChIKey of 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole?
The InChIKey is MUEQNRKHULSHSX-ZIZNWYOXSA-N. The full InChI is InChI=1S/C33H34ClFN2/c1-4-23-7-6-8-24(5-2)30(23)19-26-14-16-37(20-28-18-29(35)10-11-32(28)34)21-31(26)22(3)25-9-12-33-27(17-25)13-15-36-33/h6-13,15,17-19,36H,4-5,14,16,20-21H2,1-3H3/b26-19-,31-22+.
What are the key properties of 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole?
5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole has a molecular weight of 513.10 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-1-[(4Z)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(2,6-diethylphenyl)methylidene]piperidin-3-ylidene]ethyl]-1H-indole is sourced from PubChem (CID 167255573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).