4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole

C17H17N — CID 145345751

IUPAC4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole
SMILESC=C/C=C\c1c(C)ccc2[nH]c(C=C)c(C=C)c12
InChIInChI=1S/C17H17N/c1-5-8-9-14-12(4)10-11-16-17(14)13(6-2)15(7-3)18-16/h5-11,18H,1-3H2,4H3/b9-8-
InChIKeySBFAQJCIJNNCLN-HJWRWDBZSA-N
MW235.33 g/mol
LogP4.96
Rot. Bonds4

About 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole

4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole (PubChem CID 145345751) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole
PubChem CID145345751
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole
SMILESC=C/C=C\c1c(C)ccc2[nH]c(C=C)c(C=C)c12
InChIInChI=1S/C17H17N/c1-5-8-9-14-12(4)10-11-16-17(14)13(6-2)15(7-3)18-16/h5-11,18H,1-3H2,4H3/b9-8-
InChIKeySBFAQJCIJNNCLN-HJWRWDBZSA-N
XLogP4.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole (CID 145345751) is 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole is C=C/C=C\c1c(C)ccc2[nH]c(C=C)c(C=C)c12.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole?
The InChIKey is SBFAQJCIJNNCLN-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H17N/c1-5-8-9-14-12(4)10-11-16-17(14)13(6-2)15(7-3)18-16/h5-11,18H,1-3H2,4H3/b9-8-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole?
4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole has a molecular weight of 235.33 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole is sourced from PubChem (CID 145345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).