2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid

C19H18N2O6S — CID 150335551

IUPAC2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(=O)c1nc(C(=O)O)cs1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C19H18N2O6S/c1-19(2,3)27-18(25)21-8-12(11-7-10(26-4)5-6-14(11)21)15(22)16-20-13(9-28-16)17(23)24/h5-9H,1-4H3,(H,23,24)
InChIKeyGQPAGFXUUQNODC-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.82
Rot. Bonds4

About 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid

2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 150335551) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
PubChem CID150335551
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(=O)c1nc(C(=O)O)cs1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C19H18N2O6S/c1-19(2,3)27-18(25)21-8-12(11-7-10(26-4)5-6-14(11)21)15(22)16-20-13(9-28-16)17(23)24/h5-9H,1-4H3,(H,23,24)
InChIKeyGQPAGFXUUQNODC-UHFFFAOYSA-N
XLogP3.82
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 155636535
tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 151393324
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
CID 151495035
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
CID 67513901
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
CID 101073586
tert-butyl 3-carbamoyl-5-methoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 144820320
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid (CID 150335551) is 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid is COc1ccc2c(c1)c(C(=O)c1nc(C(=O)O)cs1)cn2C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GQPAGFXUUQNODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-19(2,3)27-18(25)21-8-12(11-7-10(26-4)5-6-14(11)21)15(22)16-20-13(9-28-16)17(23)24/h5-9H,1-4H3,(H,23,24).
What are the key properties of 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid?
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 150335551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).