2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C22H22F3N3O4S — CID 122513055

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2cnc(C(F)(F)F)s2)CC1C(=O)O
InChIInChI=1S/C22H22F3N3O4S/c1-21(2,3)32-20(31)28-11-17-14(8-16(28)18(29)30)13-6-4-5-7-15(13)27(17)10-12-9-26-19(33-12)22(23,24)25/h4-7,9,16H,8,10-11H2,1-3H3,(H,29,30)
InChIKeyYENNQCUQMPASSM-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.91
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 122513055) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID122513055
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2cnc(C(F)(F)F)s2)CC1C(=O)O
InChIInChI=1S/C22H22F3N3O4S/c1-21(2,3)32-20(31)28-11-17-14(8-16(28)18(29)30)13-6-4-5-7-15(13)27(17)10-12-9-26-19(33-12)22(23,24)25/h4-7,9,16H,8,10-11H2,1-3H3,(H,29,30)
InChIKeyYENNQCUQMPASSM-UHFFFAOYSA-N
XLogP4.91
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(15S)-12,14-dioxo-8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
CID 118103566
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propyl]indole-1-carboxylate
CID 44400852
2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic Acid
CID 11532350
2-[1-[[4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]-6-indolyl]acetic acid
CID 11626131
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]acetic Acid
CID 11676334
3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic Acid
CID 11704932
3-[1-[[2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
CID 58838007
3-[5-Fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
CID 58838071
3-[1-[[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
CID 58838093
Methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate
CID 58838100
(1R,3R)-1,2,2-trimethyl-3-[2-oxo-2-[9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethyl]cyclopentane-1-carboxylic acid
CID 68357654
2-[4-[2-[8-fluoro-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl]piperidin-1-yl]acetic acid;hydrochloride
CID 89925552

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 122513055) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2cnc(C(F)(F)F)s2)CC1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YENNQCUQMPASSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-21(2,3)32-20(31)28-11-17-14(8-16(28)18(29)30)13-6-4-5-7-15(13)27(17)10-12-9-26-19(33-12)22(23,24)25/h4-7,9,16H,8,10-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 481.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 122513055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).