benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate

C20H18N2O4 — CID 170494796

IUPACbenzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc2c1NC(=O)C2=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O4/c23-18-16-11-6-10-15(17(16)22-19(18)24)9-4-5-12-21-20(25)26-13-14-7-2-1-3-8-14/h1-4,6-11H,5,12-13H2,(H,21,25)(H,22,23,24)
InChIKeyFMGQSNJVQFBKAV-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.15
Rot. Bonds6

About benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate

benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate (PubChem CID 170494796) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate
PubChem CID170494796
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namebenzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc2c1NC(=O)C2=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O4/c23-18-16-11-6-10-15(17(16)22-19(18)24)9-4-5-12-21-20(25)26-13-14-7-2-1-3-8-14/h1-4,6-11H,5,12-13H2,(H,21,25)(H,22,23,24)
InChIKeyFMGQSNJVQFBKAV-UHFFFAOYSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]acetamide
CID 170489428
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
CID 170493997
benzyl N-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl]carbamate
CID 171856702
benzyl N-(4-quinolin-8-ylbut-3-enyl)carbamate
CID 170494232

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate (CID 170494796) is benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate is O=C(NCCC=Cc1cccc2c1NC(=O)C2=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate?
The InChIKey is FMGQSNJVQFBKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-18-16-11-6-10-15(17(16)22-19(18)24)9-4-5-12-21-20(25)26-13-14-7-2-1-3-8-14/h1-4,6-11H,5,12-13H2,(H,21,25)(H,22,23,24).
What are the key properties of benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate?
benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate has a molecular weight of 350.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).