methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate

C13H11NO3 — CID 86162706

IUPACmethyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(C=O)c[nH]c2c1
InChIInChI=1S/C13H11NO3/c1-17-13(16)5-3-9-2-4-11-10(8-15)7-14-12(11)6-9/h2-8,14H,1H3
InChIKeyBKLWDKPXKJJRST-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate

methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate (PubChem CID 86162706) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
PubChem CID86162706
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Namemethyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(C=O)c[nH]c2c1
InChIInChI=1S/C13H11NO3/c1-17-13(16)5-3-9-2-4-11-10(8-15)7-14-12(11)6-9/h2-8,14H,1H3
InChIKeyBKLWDKPXKJJRST-UHFFFAOYSA-N
XLogP2.17
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile
CID 169484117
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate
CID 177389655
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 19870590
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate (CID 86162706) is methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(C=O)c[nH]c2c1.
What is the InChIKey of methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate?
The InChIKey is BKLWDKPXKJJRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-17-13(16)5-3-9-2-4-11-10(8-15)7-14-12(11)6-9/h2-8,14H,1H3.
What are the key properties of methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate?
methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate has a molecular weight of 229.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate is sourced from PubChem (CID 86162706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).