4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide

C23H24N4O3S — CID 87640899

IUPAC4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
SMILESCN(C)CCOc1cccc2[nH]c(C(=O)NCC#Cc3ccc(C(=S)NO)cc3)cc12
InChIInChI=1S/C23H24N4O3S/c1-27(2)13-14-30-21-7-3-6-19-18(21)15-20(25-19)22(28)24-12-4-5-16-8-10-17(11-9-16)23(31)26-29/h3,6-11,15,25,29H,12-14H2,1-2H3,(H,24,28)(H,26,31)
InChIKeyDEWQVNHNSUUTSE-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.54
Rot. Bonds7

About 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide

4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide (PubChem CID 87640899) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
PubChem CID87640899
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
SMILESCN(C)CCOc1cccc2[nH]c(C(=O)NCC#Cc3ccc(C(=S)NO)cc3)cc12
InChIInChI=1S/C23H24N4O3S/c1-27(2)13-14-30-21-7-3-6-19-18(21)15-20(25-19)22(28)24-12-4-5-16-8-10-17(11-9-16)23(31)26-29/h3,6-11,15,25,29H,12-14H2,1-2H3,(H,24,28)(H,26,31)
InChIKeyDEWQVNHNSUUTSE-UHFFFAOYSA-N
XLogP2.54
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dimethylamino)ethoxy]-N-[3-[4-(methoxycarbamoyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
CID 89380202
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
CID 90551749
4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
CID 87641535
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
4-fluoro-N-methyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
CID 31401161
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
3-amino-4-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 79021333
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide (CID 87640899) is 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide is CN(C)CCOc1cccc2[nH]c(C(=O)NCC#Cc3ccc(C(=S)NO)cc3)cc12.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide?
The InChIKey is DEWQVNHNSUUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-27(2)13-14-30-21-7-3-6-19-18(21)15-20(25-19)22(28)24-12-4-5-16-8-10-17(11-9-16)23(31)26-29/h3,6-11,15,25,29H,12-14H2,1-2H3,(H,24,28)(H,26,31).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide?
4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamothioyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 87640899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).