3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole

C24H23NS — CID 142290623

IUPAC3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole
SMILESC=C/C=C\c1cc2c(-c3c(CC)[nH]c4ccccc34)c(C)sc2cc1C
InChIInChI=1S/C24H23NS/c1-5-7-10-17-14-19-22(13-15(17)3)26-16(4)23(19)24-18-11-8-9-12-21(18)25-20(24)6-2/h5,7-14,25H,1,6H2,2-4H3/b10-7-
InChIKeyJLRHLROZCFNLCQ-YFHOEESVSA-N
MW357.52 g/mol
LogP7.43
Rot. Bonds4

About 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole

3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole (PubChem CID 142290623) has the molecular formula C24H23NS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole.

Molecular Properties

Compound Name3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole
PubChem CID142290623
Molecular FormulaC24H23NS
Molecular Weight357.52 g/mol
Exact Mass357.16
IUPAC Name3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole
SMILESC=C/C=C\c1cc2c(-c3c(CC)[nH]c4ccccc34)c(C)sc2cc1C
InChIInChI=1S/C24H23NS/c1-5-7-10-17-14-19-22(13-15(17)3)26-16(4)23(19)24-18-11-8-9-12-21(18)25-20(24)6-2/h5,7-14,25H,1,6H2,2-4H3/b10-7-
InChIKeyJLRHLROZCFNLCQ-YFHOEESVSA-N
XLogP7.43
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole?
The IUPAC name of 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole (CID 142290623) is 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole.
What is the SMILES notation for 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole?
The canonical SMILES for 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole is C=C/C=C\c1cc2c(-c3c(CC)[nH]c4ccccc34)c(C)sc2cc1C.
What is the InChIKey of 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole?
The InChIKey is JLRHLROZCFNLCQ-YFHOEESVSA-N. The full InChI is InChI=1S/C24H23NS/c1-5-7-10-17-14-19-22(13-15(17)3)26-16(4)23(19)24-18-11-8-9-12-21(18)25-20(24)6-2/h5,7-14,25H,1,6H2,2-4H3/b10-7-.
What are the key properties of 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole?
3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole has a molecular weight of 357.52 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzothiophen-3-yl]-2-ethyl-1H-indole is sourced from PubChem (CID 142290623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).