4-(3-formyl-1H-indol-6-yl)but-3-ynamide

C13H10N2O2 — CID 170473819

IUPAC4-(3-formyl-1H-indol-6-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2c(C=O)c[nH]c2c1
InChIInChI=1S/C13H10N2O2/c14-13(17)3-1-2-9-4-5-11-10(8-16)7-15-12(11)6-9/h4-8,15H,3H2,(H2,14,17)
InChIKeyGGYRVKZJJJEAHS-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.21
Rot. Bonds2

About 4-(3-formyl-1H-indol-6-yl)but-3-ynamide

4-(3-formyl-1H-indol-6-yl)but-3-ynamide (PubChem CID 170473819) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-(3-formyl-1H-indol-6-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(3-formyl-1H-indol-6-yl)but-3-ynamide
PubChem CID170473819
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name4-(3-formyl-1H-indol-6-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2c(C=O)c[nH]c2c1
InChIInChI=1S/C13H10N2O2/c14-13(17)3-1-2-9-4-5-11-10(8-16)7-15-12(11)6-9/h4-8,15H,3H2,(H2,14,17)
InChIKeyGGYRVKZJJJEAHS-UHFFFAOYSA-N
XLogP1.21
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
CID 170463312
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(9H-carbazol-3-yl)but-3-ynamide
CID 170474017
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
4-(3-formyl-5-methylphenyl)but-3-ynamide
CID 170472962
4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid
CID 170472788
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
CID 86162706
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide
CID 170473357
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-1H-indol-6-yl)but-3-ynamide?
The IUPAC name of 4-(3-formyl-1H-indol-6-yl)but-3-ynamide (CID 170473819) is 4-(3-formyl-1H-indol-6-yl)but-3-ynamide.
What is the SMILES notation for 4-(3-formyl-1H-indol-6-yl)but-3-ynamide?
The canonical SMILES for 4-(3-formyl-1H-indol-6-yl)but-3-ynamide is NC(=O)CC#Cc1ccc2c(C=O)c[nH]c2c1.
What is the InChIKey of 4-(3-formyl-1H-indol-6-yl)but-3-ynamide?
The InChIKey is GGYRVKZJJJEAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-13(17)3-1-2-9-4-5-11-10(8-16)7-15-12(11)6-9/h4-8,15H,3H2,(H2,14,17).
What are the key properties of 4-(3-formyl-1H-indol-6-yl)but-3-ynamide?
4-(3-formyl-1H-indol-6-yl)but-3-ynamide has a molecular weight of 226.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-1H-indol-6-yl)but-3-ynamide is sourced from PubChem (CID 170473819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).