methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate

C18H19NO2 — CID 143672317

IUPACmethyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate
SMILESC=C/C=C\C(=C)Cn1cc(C)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H19NO2/c1-5-6-7-13(2)11-19-12-14(3)16-10-15(18(20)21-4)8-9-17(16)19/h5-10,12H,1-2,11H2,3-4H3/b7-6-
InChIKeyQILPBHKNOWMPPZ-SREVYHEPSA-N
MW281.36 g/mol
LogP4.03
Rot. Bonds5

About methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate

methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate (PubChem CID 143672317) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate
PubChem CID143672317
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate
SMILESC=C/C=C\C(=C)Cn1cc(C)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H19NO2/c1-5-6-7-13(2)11-19-12-14(3)16-10-15(18(20)21-4)8-9-17(16)19/h5-10,12H,1-2,11H2,3-4H3/b7-6-
InChIKeyQILPBHKNOWMPPZ-SREVYHEPSA-N
XLogP4.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.03
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 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
CID 154814756
methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
CID 157038008
methyl 6-amino-9-methylcarbazole-3-carboxylate;hydrochloride
CID 171367133
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
CID 129309307
methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
CID 90128387
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate?
The IUPAC name of methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate (CID 143672317) is methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate is C=C/C=C\C(=C)Cn1cc(C)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate?
The InChIKey is QILPBHKNOWMPPZ-SREVYHEPSA-N. The full InChI is InChI=1S/C18H19NO2/c1-5-6-7-13(2)11-19-12-14(3)16-10-15(18(20)21-4)8-9-17(16)19/h5-10,12H,1-2,11H2,3-4H3/b7-6-.
What are the key properties of methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate?
methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]indole-5-carboxylate is sourced from PubChem (CID 143672317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).