benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate

C20H20N2O2 — CID 170494186

IUPACbenzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2[nH]ccc2c1)OCc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-20(24-15-17-7-2-1-3-8-17)22-12-5-4-6-16-9-10-19-18(14-16)11-13-21-19/h1-4,6-11,13-14,21H,5,12,15H2,(H,22,23)
InChIKeyZXJIZYUVTRIEAK-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.50
Rot. Bonds6

About benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate

benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate (PubChem CID 170494186) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
PubChem CID170494186
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Namebenzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2[nH]ccc2c1)OCc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-20(24-15-17-7-2-1-3-8-17)22-12-5-4-6-16-9-10-19-18(14-16)11-13-21-19/h1-4,6-11,13-14,21H,5,12,15H2,(H,22,23)
InChIKeyZXJIZYUVTRIEAK-UHFFFAOYSA-N
XLogP4.50
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
CID 170494846
N-[4-(1H-indol-5-yl)but-3-enyl]acetamide
CID 170488817
benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
CID 170494167
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate (CID 170494186) is benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc2[nH]ccc2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate?
The InChIKey is ZXJIZYUVTRIEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-20(24-15-17-7-2-1-3-8-17)22-12-5-4-6-16-9-10-19-18(14-16)11-13-21-19/h1-4,6-11,13-14,21H,5,12,15H2,(H,22,23).
What are the key properties of benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate?
benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170494186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).