5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid

C36H33Cl2N3O5S — CID 126616773

IUPAC5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1C(=O)O
InChIInChI=1S/C36H33Cl2N3O5S/c1-46-33-15-13-29(21-31(33)36(42)43)47(44,45)40-18-16-24(17-19-40)35-30-20-25(6-14-32(30)39-41(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H,42,43)
InChIKeyPTNQDKSMPXJPCG-UHFFFAOYSA-N
MW690.65 g/mol
LogP8.13
Rot. Bonds9

About 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid

5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid (PubChem CID 126616773) has the molecular formula C36H33Cl2N3O5S and a molecular weight of 690.65 g/mol. Its IUPAC name is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid
PubChem CID126616773
Molecular FormulaC36H33Cl2N3O5S
Molecular Weight690.65 g/mol
Exact Mass689.15
IUPAC Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1C(=O)O
InChIInChI=1S/C36H33Cl2N3O5S/c1-46-33-15-13-29(21-31(33)36(42)43)47(44,45)40-18-16-24(17-19-40)35-30-20-25(6-14-32(30)39-41(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H,42,43)
InChIKeyPTNQDKSMPXJPCG-UHFFFAOYSA-N
XLogP8.13
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid (CID 126616773) is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The InChIKey is PTNQDKSMPXJPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N3O5S/c1-46-33-15-13-29(21-31(33)36(42)43)47(44,45)40-18-16-24(17-19-40)35-30-20-25(6-14-32(30)39-41(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H,42,43).
What are the key properties of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid?
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid has a molecular weight of 690.65 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 126616773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).