benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate

C21H18N2O3 — CID 170463312

IUPACbenzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
SMILESO=Cc1c[nH]c2cc(C#CCCNC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C21H18N2O3/c24-14-18-13-23-20-12-16(9-10-19(18)20)6-4-5-11-22-21(25)26-15-17-7-2-1-3-8-17/h1-3,7-10,12-14,23H,5,11,15H2,(H,22,25)
InChIKeyWLJGBKRYLSKHGE-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.65
Rot. Bonds5

About benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate

benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate (PubChem CID 170463312) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
PubChem CID170463312
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namebenzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
SMILESO=Cc1c[nH]c2cc(C#CCCNC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C21H18N2O3/c24-14-18-13-23-20-12-16(9-10-19(18)20)6-4-5-11-22-21(25)26-15-17-7-2-1-3-8-17/h1-3,7-10,12-14,23H,5,11,15H2,(H,22,25)
InChIKeyWLJGBKRYLSKHGE-UHFFFAOYSA-N
XLogP3.65
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
CID 170462720
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate (CID 170463312) is benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate is O=Cc1c[nH]c2cc(C#CCCNC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate?
The InChIKey is WLJGBKRYLSKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-14-18-13-23-20-12-16(9-10-19(18)20)6-4-5-11-22-21(25)26-15-17-7-2-1-3-8-17/h1-3,7-10,12-14,23H,5,11,15H2,(H,22,25).
What are the key properties of benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate?
benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).