methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate

C16H18N2O3 — CID 170489634

IUPACmethyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C=CCCNC(C)=O)cc2[nH]1
InChIInChI=1S/C16H18N2O3/c1-11(19)17-8-4-3-5-12-6-7-13-10-15(16(20)21-2)18-14(13)9-12/h3,5-7,9-10,18H,4,8H2,1-2H3,(H,17,19)
InChIKeyJKJOAXOFHGXLPX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.49
Rot. Bonds5

About methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate

methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate (PubChem CID 170489634) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
PubChem CID170489634
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C=CCCNC(C)=O)cc2[nH]1
InChIInChI=1S/C16H18N2O3/c1-11(19)17-8-4-3-5-12-6-7-13-10-15(16(20)21-2)18-14(13)9-12/h3,5-7,9-10,18H,4,8H2,1-2H3,(H,17,19)
InChIKeyJKJOAXOFHGXLPX-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

methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
CID 170498387
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
N-[4-(1H-indol-6-yl)but-3-enyl]acetamide
CID 170488820
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
N-[4-(1H-indol-5-yl)but-3-enyl]acetamide
CID 170488817
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
CID 170493243
6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
CID 170494846
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(7-hydroxynaphthalen-2-yl)but-3-enyl]acetamide
CID 170489391
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate (CID 170489634) is methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(C=CCCNC(C)=O)cc2[nH]1.
What is the InChIKey of methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate?
The InChIKey is JKJOAXOFHGXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(19)17-8-4-3-5-12-6-7-13-10-15(16(20)21-2)18-14(13)9-12/h3,5-7,9-10,18H,4,8H2,1-2H3,(H,17,19).
What are the key properties of methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate?
methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-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 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 170489634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).