1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole

C23H21NS — CID 134961951

IUPAC1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole
SMILESC[C@@H](/C=C/c1ccsc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H21NS/c1-18(11-12-20-13-14-25-17-20)22-16-24(15-19-7-3-2-4-8-19)23-10-6-5-9-21(22)23/h2-14,16-18H,15H2,1H3/b12-11+/t18-/m0/s1
InChIKeyCJLCMLVEMYNWKC-DXRVJIQQSA-N
MW343.50 g/mol
LogP6.57
Rot. Bonds5

About 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole

1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole (PubChem CID 134961951) has the molecular formula C23H21NS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole.

Molecular Properties

Compound Name1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole
PubChem CID134961951
Molecular FormulaC23H21NS
Molecular Weight343.50 g/mol
Exact Mass343.14
IUPAC Name1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole
SMILESC[C@@H](/C=C/c1ccsc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H21NS/c1-18(11-12-20-13-14-25-17-20)22-16-24(15-19-7-3-2-4-8-19)23-10-6-5-9-21(22)23/h2-14,16-18H,15H2,1H3/b12-11+/t18-/m0/s1
InChIKeyCJLCMLVEMYNWKC-DXRVJIQQSA-N
XLogP6.57
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole?
The IUPAC name of 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole (CID 134961951) is 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole.
What is the SMILES notation for 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole?
The canonical SMILES for 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole is C[C@@H](/C=C/c1ccsc1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole?
The InChIKey is CJLCMLVEMYNWKC-DXRVJIQQSA-N. The full InChI is InChI=1S/C23H21NS/c1-18(11-12-20-13-14-25-17-20)22-16-24(15-19-7-3-2-4-8-19)23-10-6-5-9-21(22)23/h2-14,16-18H,15H2,1H3/b12-11+/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole?
1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole has a molecular weight of 343.50 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E,2S)-4-thiophen-3-ylbut-3-en-2-yl]indole is sourced from PubChem (CID 134961951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).