tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate

C37H38N2O5S — CID 71099386

IUPACtert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)cc12
InChIInChI=1S/C37H38N2O5S/c1-24-25(2)39(23-26-14-16-28(17-15-26)31-12-7-8-13-32(31)36(41)44-37(3,4)5)34-19-18-29(21-33(24)34)35(40)38-22-27-10-9-11-30(20-27)45(6,42)43/h7-21H,22-23H2,1-6H3,(H,38,40)
InChIKeyVXRVOEHTEXYZEG-UHFFFAOYSA-N
MW622.79 g/mol
LogP7.26
Rot. Bonds8

About tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71099386) has the molecular formula C37H38N2O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
PubChem CID71099386
Molecular FormulaC37H38N2O5S
Molecular Weight622.79 g/mol
Exact Mass622.25
IUPAC Nametert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)cc12
InChIInChI=1S/C37H38N2O5S/c1-24-25(2)39(23-26-14-16-28(17-15-26)31-12-7-8-13-32(31)36(41)44-37(3,4)5)34-19-18-29(21-33(24)34)35(40)38-22-27-10-9-11-30(20-27)45(6,42)43/h7-21H,22-23H2,1-6H3,(H,38,40)
InChIKeyVXRVOEHTEXYZEG-UHFFFAOYSA-N
XLogP7.26
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
2-[4-[[2-Methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233039
4'-((5-((3-isopropylbenzyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53481931
Methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395483
4'-((2,3-dimethyl-5-(2-methylbenzylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074842
2-[4-[[2,3-Dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074907
4'-((2,3-dimethyl-5-(4-methylbenzylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074982
4'-((2,3-dimethyl-5-(3-methylbenzylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075304
2-[4-[[2,3-Dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233038
2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 127035275
2-[4-[[2,3-Dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 50919238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (CID 71099386) is tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VXRVOEHTEXYZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5S/c1-24-25(2)39(23-26-14-16-28(17-15-26)31-12-7-8-13-32(31)36(41)44-37(3,4)5)34-19-18-29(21-33(24)34)35(40)38-22-27-10-9-11-30(20-27)45(6,42)43/h7-21H,22-23H2,1-6H3,(H,38,40).
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 622.79 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71099386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).