1-[(1Z)-2-methylbuta-1,3-dienyl]indole

C13H13N — CID 101380720

IUPAC1-[(1Z)-2-methylbuta-1,3-dienyl]indole
SMILESC=C/C(C)=C\n1ccc2ccccc21
InChIInChI=1S/C13H13N/c1-3-11(2)10-14-9-8-12-6-4-5-7-13(12)14/h3-10H,1H2,2H3/b11-10-
InChIKeyCKQVFOSKHCWQMX-KHPPLWFESA-N
MW183.25 g/mol
LogP3.69
Rot. Bonds2

About 1-[(1Z)-2-methylbuta-1,3-dienyl]indole

1-[(1Z)-2-methylbuta-1,3-dienyl]indole (PubChem CID 101380720) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[(1Z)-2-methylbuta-1,3-dienyl]indole.

Molecular Properties

Compound Name1-[(1Z)-2-methylbuta-1,3-dienyl]indole
PubChem CID101380720
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name1-[(1Z)-2-methylbuta-1,3-dienyl]indole
SMILESC=C/C(C)=C\n1ccc2ccccc21
InChIInChI=1S/C13H13N/c1-3-11(2)10-14-9-8-12-6-4-5-7-13(12)14/h3-10H,1H2,2H3/b11-10-
InChIKeyCKQVFOSKHCWQMX-KHPPLWFESA-N
XLogP3.69
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
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 1-[(1Z)-2-methylbuta-1,3-dienyl]indole?
The IUPAC name of 1-[(1Z)-2-methylbuta-1,3-dienyl]indole (CID 101380720) is 1-[(1Z)-2-methylbuta-1,3-dienyl]indole.
What is the SMILES notation for 1-[(1Z)-2-methylbuta-1,3-dienyl]indole?
The canonical SMILES for 1-[(1Z)-2-methylbuta-1,3-dienyl]indole is C=C/C(C)=C\n1ccc2ccccc21.
What is the InChIKey of 1-[(1Z)-2-methylbuta-1,3-dienyl]indole?
The InChIKey is CKQVFOSKHCWQMX-KHPPLWFESA-N. The full InChI is InChI=1S/C13H13N/c1-3-11(2)10-14-9-8-12-6-4-5-7-13(12)14/h3-10H,1H2,2H3/b11-10-.
What are the key properties of 1-[(1Z)-2-methylbuta-1,3-dienyl]indole?
1-[(1Z)-2-methylbuta-1,3-dienyl]indole has a molecular weight of 183.25 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-2-methylbuta-1,3-dienyl]indole is sourced from PubChem (CID 101380720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).