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

C34H32N2O5S — CID 71074841

IUPAC2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C34H32N2O5S/c1-21-23(3)36(20-24-9-11-26(12-10-24)29-7-5-6-8-30(29)34(38)39)32-18-15-27(19-31(21)32)33(37)35-22(2)25-13-16-28(17-14-25)42(4,40)41/h5-19,22H,20H2,1-4H3,(H,35,37)(H,38,39)/t22-/m1/s1
InChIKeyBKKFJLQXWHWJPS-JOCHJYFZSA-N
MW580.71 g/mol
LogP6.57
Rot. Bonds8

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

2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074841) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074841
Molecular FormulaC34H32N2O5S
Molecular Weight580.71 g/mol
Exact Mass580.20
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C34H32N2O5S/c1-21-23(3)36(20-24-9-11-26(12-10-24)29-7-5-6-8-30(29)34(38)39)32-18-15-27(19-31(21)32)33(37)35-22(2)25-13-16-28(17-14-25)42(4,40)41/h5-19,22H,20H2,1-4H3,(H,35,37)(H,38,39)/t22-/m1/s1
InChIKeyBKKFJLQXWHWJPS-JOCHJYFZSA-N
XLogP6.57
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 56.57
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-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074841) is 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BKKFJLQXWHWJPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-21-23(3)36(20-24-9-11-26(12-10-24)29-7-5-6-8-30(29)34(38)39)32-18-15-27(19-31(21)32)33(37)35-22(2)25-13-16-28(17-14-25)42(4,40)41/h5-19,22H,20H2,1-4H3,(H,35,37)(H,38,39)/t22-/m1/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 580.71 g/mol, XLogP of 6.57, 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-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).