2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C33H30N2O5S — CID 71074727

IUPAC2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C33H30N2O5S/c1-21-22(2)35(20-24-8-12-25(13-9-24)28-6-4-5-7-29(28)33(37)38)31-17-14-26(18-30(21)31)32(36)34-19-23-10-15-27(16-11-23)41(3,39)40/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyXDMKOYKMCBBADL-UHFFFAOYSA-N
MW566.68 g/mol
LogP6.01
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074727) has the molecular formula C33H30N2O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074727
Molecular FormulaC33H30N2O5S
Molecular Weight566.68 g/mol
Exact Mass566.19
IUPAC Name2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C33H30N2O5S/c1-21-22(2)35(20-24-8-12-25(13-9-24)28-6-4-5-7-29(28)33(37)38)31-17-14-26(18-30(21)31)32(36)34-19-23-10-15-27(16-11-23)41(3,39)40/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyXDMKOYKMCBBADL-UHFFFAOYSA-N
XLogP6.01
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074727) is 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XDMKOYKMCBBADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5S/c1-21-22(2)35(20-24-8-12-25(13-9-24)28-6-4-5-7-29(28)33(37)38)31-17-14-26(18-30(21)31)32(36)34-19-23-10-15-27(16-11-23)41(3,39)40/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 566.68 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).