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

C38H40N2O5S — CID 71075018

IUPACtert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C38H40N2O5S/c1-24-26(3)40(23-27-12-14-29(15-13-27)32-10-8-9-11-33(32)37(42)45-38(4,5)6)35-21-18-30(22-34(24)35)36(41)39-25(2)28-16-19-31(20-17-28)46(7,43)44/h8-22,25H,23H2,1-7H3,(H,39,41)
InChIKeyNJOLLLRHPWSWDK-UHFFFAOYSA-N
MW636.81 g/mol
LogP7.82
Rot. Bonds8

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

tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71075018) has the molecular formula C38H40N2O5S and a molecular weight of 636.81 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
PubChem CID71075018
Molecular FormulaC38H40N2O5S
Molecular Weight636.81 g/mol
Exact Mass636.27
IUPAC Nametert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C38H40N2O5S/c1-24-26(3)40(23-27-12-14-29(15-13-27)32-10-8-9-11-33(32)37(42)45-38(4,5)6)35-21-18-30(22-34(24)35)36(41)39-25(2)28-16-19-31(20-17-28)46(7,43)44/h8-22,25H,23H2,1-7H3,(H,39,41)
InChIKeyNJOLLLRHPWSWDK-UHFFFAOYSA-N
XLogP7.82
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 57.82
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'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
Indole derivative, 5j
CID 25190855
2-[4-[[2-Methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233039
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53362018
(S)-4'-((5-((1-(3-isopropylphenyl)pentyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389234
(S)-4'-((5-((1-(3-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389242
(S)-4'-((5-((1-(3-isopropylphenyl)-2-methylpropyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389244
2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53389250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (CID 71075018) is tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NJOLLLRHPWSWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5S/c1-24-26(3)40(23-27-12-14-29(15-13-27)32-10-8-9-11-33(32)37(42)45-38(4,5)6)35-21-18-30(22-34(24)35)36(41)39-25(2)28-16-19-31(20-17-28)46(7,43)44/h8-22,25H,23H2,1-7H3,(H,39,41).
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,3-dimethyl-5-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 636.81 g/mol, XLogP of 7.82, 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-[1-(4-methylsulfonylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71075018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).