3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one

C29H26N4OS — CID 172601226

IUPAC3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
SMILESCCC1(CC)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SC)cc5)cc34)ccc21
InChIInChI=1S/C29H26N4OS/c1-4-29(5-2)24-12-6-19(16-26(24)33-28(29)34)7-13-25-23-17-27(31-18-20(23)14-15-30-25)32-21-8-10-22(35-3)11-9-21/h6,8-12,14-18H,4-5H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyWDNNGZDAYXRIJD-UHFFFAOYSA-N
MW478.62 g/mol
LogP6.51
Rot. Bonds5

About 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one

3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one (PubChem CID 172601226) has the molecular formula C29H26N4OS and a molecular weight of 478.62 g/mol. Its IUPAC name is 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
PubChem CID172601226
Molecular FormulaC29H26N4OS
Molecular Weight478.62 g/mol
Exact Mass478.18
IUPAC Name3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
SMILESCCC1(CC)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SC)cc5)cc34)ccc21
InChIInChI=1S/C29H26N4OS/c1-4-29(5-2)24-12-6-19(16-26(24)33-28(29)34)7-13-25-23-17-27(31-18-20(23)14-15-30-25)32-21-8-10-22(35-3)11-9-21/h6,8-12,14-18H,4-5H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyWDNNGZDAYXRIJD-UHFFFAOYSA-N
XLogP6.51
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
CID 172600481
6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
CID 172600047
6-[2-[7-(4-cyclobutylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 172600236
6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one
CID 172600738
6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 172600846
5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
CID 172600323
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600378
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118
N-(4-methylsulfonylphenyl)-5-(2-pyridin-3-ylethynyl)-2,6-naphthyridin-3-amine
CID 172601046
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
5-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-(propan-2-ylamino)sulfanylphenyl]-2,6-naphthyridin-3-amine
CID 172601108

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one?
The IUPAC name of 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one (CID 172601226) is 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one?
The canonical SMILES for 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one is CCC1(CC)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SC)cc5)cc34)ccc21.
What is the InChIKey of 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one?
The InChIKey is WDNNGZDAYXRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4OS/c1-4-29(5-2)24-12-6-19(16-26(24)33-28(29)34)7-13-25-23-17-27(31-18-20(23)14-15-30-25)32-21-8-10-22(35-3)11-9-21/h6,8-12,14-18H,4-5H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one?
3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one has a molecular weight of 478.62 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one is sourced from PubChem (CID 172601226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).