2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid

C26H22ClN3O2 — CID 163550055

IUPAC2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(Cc2ccc(NC(=C3CC3)c3ccc(Cl)cc3)cc2)c2ccccc21
InChIInChI=1S/C26H22ClN3O2/c27-20-11-9-19(10-12-20)26(18-7-8-18)28-21-13-5-17(6-14-21)15-23-22-3-1-2-4-24(22)30(29-23)16-25(31)32/h1-6,9-14,28H,7-8,15-16H2,(H,31,32)
InChIKeyFIHVMJRUXPCSHF-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.98
Rot. Bonds7

About 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid

2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid (PubChem CID 163550055) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid
PubChem CID163550055
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(Cc2ccc(NC(=C3CC3)c3ccc(Cl)cc3)cc2)c2ccccc21
InChIInChI=1S/C26H22ClN3O2/c27-20-11-9-19(10-12-20)26(18-7-8-18)28-21-13-5-17(6-14-21)15-23-22-3-1-2-4-24(22)30(29-23)16-25(31)32/h1-6,9-14,28H,7-8,15-16H2,(H,31,32)
InChIKeyFIHVMJRUXPCSHF-UHFFFAOYSA-N
XLogP5.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid (CID 163550055) is 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid is O=C(O)Cn1nc(Cc2ccc(NC(=C3CC3)c3ccc(Cl)cc3)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid?
The InChIKey is FIHVMJRUXPCSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-20-11-9-19(10-12-20)26(18-7-8-18)28-21-13-5-17(6-14-21)15-23-22-3-1-2-4-24(22)30(29-23)16-25(31)32/h1-6,9-14,28H,7-8,15-16H2,(H,31,32).
What are the key properties of 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid?
2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid has a molecular weight of 443.93 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]phenyl]methyl]indazol-1-yl]acetic acid is sourced from PubChem (CID 163550055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).