methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate

C16H18N2O3 — CID 170489633

IUPACmethyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C=CCCNC(C)=O)cc12
InChIInChI=1S/C16H18N2O3/c1-11(19)17-8-4-3-5-12-6-7-15-13(9-12)14(10-18-15)16(20)21-2/h3,5-7,9-10,18H,4,8H2,1-2H3,(H,17,19)
InChIKeyDRRHCOGLRRMWTI-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.49
Rot. Bonds5

About methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate

methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate (PubChem CID 170489633) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
PubChem CID170489633
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C=CCCNC(C)=O)cc12
InChIInChI=1S/C16H18N2O3/c1-11(19)17-8-4-3-5-12-6-7-15-13(9-12)14(10-18-15)16(20)21-2/h3,5-7,9-10,18H,4,8H2,1-2H3,(H,17,19)
InChIKeyDRRHCOGLRRMWTI-UHFFFAOYSA-N
XLogP2.49
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
CID 170489634
N-[4-(1H-indol-5-yl)but-3-enyl]acetamide
CID 170488817
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170487699
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
N-[4-(1H-indol-6-yl)but-3-enyl]acetamide
CID 170488820
methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
5-(3-aminoprop-1-enyl)-1H-indole-3-carboxylic acid
CID 169464273

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate (CID 170489633) is methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(C=CCCNC(C)=O)cc12.
What is the InChIKey of methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate?
The InChIKey is DRRHCOGLRRMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(19)17-8-4-3-5-12-6-7-15-13(9-12)14(10-18-15)16(20)21-2/h3,5-7,9-10,18H,4,8H2,1-2H3,(H,17,19).
What are the key properties of methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate?
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 170489633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).