3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid

C21H22ClN3O4 — CID 175299635

IUPAC3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc2c1cnn2C(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C21H22ClN3O4/c1-21(2,3)29-20(28)24-16-5-4-6-17-15(16)12-23-25(17)18(19(26)27)11-13-7-9-14(22)10-8-13/h4-10,12,18H,11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyGYVOZRBAWFFOJL-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.91
Rot. Bonds5

About 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid

3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid (PubChem CID 175299635) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
PubChem CID175299635
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc2c1cnn2C(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C21H22ClN3O4/c1-21(2,3)29-20(28)24-16-5-4-6-17-15(16)12-23-25(17)18(19(26)27)11-13-7-9-14(22)10-8-13/h4-10,12,18H,11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyGYVOZRBAWFFOJL-UHFFFAOYSA-N
XLogP4.91
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
CID 70561960
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 90031277
tert-butyl N-(1-aminoindol-4-yl)carbamate
CID 58607316
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
CID 140624959
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid
CID 20748961
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid (CID 175299635) is 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid is CC(C)(C)OC(=O)Nc1cccc2c1cnn2C(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid?
The InChIKey is GYVOZRBAWFFOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-21(2,3)29-20(28)24-16-5-4-6-17-15(16)12-23-25(17)18(19(26)27)11-13-7-9-14(22)10-8-13/h4-10,12,18H,11H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid?
3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid has a molecular weight of 415.88 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid is sourced from PubChem (CID 175299635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).