2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C23H25N3O5S — CID 66782441

IUPAC2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCOc1ccc(-c2ccc(N(C3CCCc4c3cnn4CC(=O)O)S(=O)O)cc2)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-31-19-12-8-17(9-13-19)16-6-10-18(11-7-16)26(32(29)30)22-5-3-4-21-20(22)14-24-25(21)15-23(27)28/h6-14,22H,2-5,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyWXWZTFJYDCTYCN-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.05
Rot. Bonds8

About 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66782441) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66782441
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCOc1ccc(-c2ccc(N(C3CCCc4c3cnn4CC(=O)O)S(=O)O)cc2)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-31-19-12-8-17(9-13-19)16-6-10-18(11-7-16)26(32(29)30)22-5-3-4-21-20(22)14-24-25(21)15-23(27)28/h6-14,22H,2-5,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyWXWZTFJYDCTYCN-UHFFFAOYSA-N
XLogP4.05
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[3-(3-ethoxyphenyl)indazol-1-yl]acetate
CID 73505630
Methyl 2-[3-(3-phenoxyphenyl)indazol-1-yl]acetate
CID 73505832
Methyl 2-[3-[3-(2-phenylethoxy)phenyl]indazol-1-yl]acetate
CID 73506046
Methyl 2-[3-[3-(cyclohexylmethoxy)phenyl]indazol-1-yl]acetate
CID 73506047
Methyl 2-[3-[3-(2-cyclohexylethoxy)phenyl]indazol-1-yl]acetate
CID 73506260
Methyl 2-[3-[3-(3-cyclohexylpropoxy)phenyl]indazol-1-yl]acetate
CID 73507348
Methyl 2-[3-(3-phenylmethoxyphenyl)indazol-1-yl]acetate
CID 90090817
Methyl 2-[3-[3-[2-[di(propan-2-yl)amino]ethoxy]phenyl]indazol-1-yl]acetate
CID 118565693
ethyl N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}glycinate
CID 23724044
1-(Indazol-1-yl)-3-(4-octylphenoxy)propan-2-one
CID 12992894
2-[3-(3-Phenylmethoxyphenyl)indazol-1-yl]acetic acid
CID 134611922
Methyl 2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
CID 134611925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66782441) is 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CCOc1ccc(-c2ccc(N(C3CCCc4c3cnn4CC(=O)O)S(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is WXWZTFJYDCTYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-31-19-12-8-17(9-13-19)16-6-10-18(11-7-16)26(32(29)30)22-5-3-4-21-20(22)14-24-25(21)15-23(27)28/h6-14,22H,2-5,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 455.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66782441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).