methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate

C14H11NO3 — CID 170470245

IUPACmethyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C14H11NO3/c1-18-13(17)7-3-5-10-4-2-6-12-14(10)11(9-16)8-15-12/h2,4,6,8-9,15H,7H2,1H3
InChIKeySMEVDFDOGSQPJN-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate

methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate (PubChem CID 170470245) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
PubChem CID170470245
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Namemethyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C14H11NO3/c1-18-13(17)7-3-5-10-4-2-6-12-14(10)11(9-16)8-15-12/h2,4,6,8-9,15H,7H2,1H3
InChIKeySMEVDFDOGSQPJN-UHFFFAOYSA-N
XLogP1.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate
CID 170461522
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
4-[3-(methylamino)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 169474327
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate?
The IUPAC name of methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate (CID 170470245) is methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate is COC(=O)CC#Cc1cccc2[nH]cc(C=O)c12.
What is the InChIKey of methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate?
The InChIKey is SMEVDFDOGSQPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c1-18-13(17)7-3-5-10-4-2-6-12-14(10)11(9-16)8-15-12/h2,4,6,8-9,15H,7H2,1H3.
What are the key properties of methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate?
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate has a molecular weight of 241.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate is sourced from PubChem (CID 170470245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).