methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate

C16H17NO2 — CID 123503388

IUPACmethyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate
SMILESCC=CC(=CC)n1ccc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H17NO2/c1-4-6-14(5-2)17-10-9-12-11-13(16(18)19-3)7-8-15(12)17/h4-11H,1-3H3
InChIKeyROLXYHFSFNAZJJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.86
Rot. Bonds3

About methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate

methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate (PubChem CID 123503388) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate
PubChem CID123503388
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate
SMILESCC=CC(=CC)n1ccc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H17NO2/c1-4-6-14(5-2)17-10-9-12-11-13(16(18)19-3)7-8-15(12)17/h4-11H,1-3H3
InChIKeyROLXYHFSFNAZJJ-UHFFFAOYSA-N
XLogP3.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-phenylpropanoyl)indole-5-carboxylate
CID 101462418
methyl 1-(pyridine-2-carbonyl)indole-5-carboxylate
CID 175014240
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
methyl 1-[2-(dimethylamino)ethyl]indole-5-carboxylate
CID 118096526
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
methyl 5-hydroxyindole-1-carboxylate
CID 162343401
methyl 5-formylindole-1-carboxylate
CID 59927720
methyl 1-ethylindole-6-carboxylate
CID 22467242
methyl 1-chloroindazole-5-carboxylate
CID 175375288
methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
CID 163242205
methyl 1-tritylindazole-5-carboxylate
CID 141058528
methyl 6-[(Z)-pent-2-en-3-yl]naphthalene-2-carboxylate
CID 67158729

Frequently Asked Questions

What is the IUPAC name of methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate?
The IUPAC name of methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate (CID 123503388) is methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate.
What is the SMILES notation for methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate?
The canonical SMILES for methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate is CC=CC(=CC)n1ccc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate?
The InChIKey is ROLXYHFSFNAZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-6-14(5-2)17-10-9-12-11-13(16(18)19-3)7-8-15(12)17/h4-11H,1-3H3.
What are the key properties of methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate?
methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hexa-2,4-dien-3-ylindole-5-carboxylate is sourced from PubChem (CID 123503388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).