2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid

C23H24N4O6S — CID 67768896

IUPAC2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid
SMILESCOc1cc(OC)c(C2(NC(=O)c3c(C)c4ccccc4n3CC(=O)O)N=CSN2)c(OC)c1
InChIInChI=1S/C23H24N4O6S/c1-13-15-7-5-6-8-16(15)27(11-19(28)29)21(13)22(30)25-23(24-12-34-26-23)20-17(32-3)9-14(31-2)10-18(20)33-4/h5-10,12,26H,11H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyTZOJFTKQTPOXPX-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.88
Rot. Bonds8

About 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid

2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 67768896) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid
PubChem CID67768896
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid
SMILESCOc1cc(OC)c(C2(NC(=O)c3c(C)c4ccccc4n3CC(=O)O)N=CSN2)c(OC)c1
InChIInChI=1S/C23H24N4O6S/c1-13-15-7-5-6-8-16(15)27(11-19(28)29)21(13)22(30)25-23(24-12-34-26-23)20-17(32-3)9-14(31-2)10-18(20)33-4/h5-10,12,26H,11H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyTZOJFTKQTPOXPX-UHFFFAOYSA-N
XLogP2.88
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-2-methylindol-1-yl)acetic acid
CID 18735254
1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide
CID 110503524
2-[2-(2,5-dimethoxyphenyl)benzimidazol-1-yl]acetic acid
CID 86717111
5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
CID 110501497
2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid
CID 110497425
2-[2-[4-(6-methoxynaphthalen-2-yl)oxybutoxy]carbazol-9-yl]acetic acid
CID 23627235
1-ethyl-3-methyl-N-(5-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501570
2-[2-(2-methoxynaphthalen-1-yl)benzimidazol-1-yl]acetic acid
CID 20989602
2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
CID 90997060
N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 53196029
N-(2,4-dimethoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502390
N-benzyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497374

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid (CID 67768896) is 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid is COc1cc(OC)c(C2(NC(=O)c3c(C)c4ccccc4n3CC(=O)O)N=CSN2)c(OC)c1.
What is the InChIKey of 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid?
The InChIKey is TZOJFTKQTPOXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-13-15-7-5-6-8-16(15)27(11-19(28)29)21(13)22(30)25-23(24-12-34-26-23)20-17(32-3)9-14(31-2)10-18(20)33-4/h5-10,12,26H,11H2,1-4H3,(H,25,30)(H,28,29).
What are the key properties of 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid?
2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 484.53 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[[3-(2,4,6-trimethoxyphenyl)-2H-1,2,4-thiadiazol-3-yl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67768896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).