3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C40H41N3O4S — CID 69477508

IUPAC3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(CC4CCC4)c4cc(OC(C)c5nc6ccccc6s5)ccc43)cc2)cn1
InChIInChI=1S/C40H41N3O4S/c1-25(38-42-33-10-5-6-11-36(33)48-38)47-30-17-18-34-32(21-30)31(20-26-8-7-9-26)35(22-40(2,3)39(44)45)43(34)24-27-12-14-28(15-13-27)29-16-19-37(46-4)41-23-29/h5-6,10-19,21,23,25-26H,7-9,20,22,24H2,1-4H3,(H,44,45)
InChIKeyUMENMONRKTWECZ-UHFFFAOYSA-N
MW659.85 g/mol
LogP9.51
Rot. Bonds12

About 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 69477508) has the molecular formula C40H41N3O4S and a molecular weight of 659.85 g/mol. Its IUPAC name is 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID69477508
Molecular FormulaC40H41N3O4S
Molecular Weight659.85 g/mol
Exact Mass659.28
IUPAC Name3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(CC4CCC4)c4cc(OC(C)c5nc6ccccc6s5)ccc43)cc2)cn1
InChIInChI=1S/C40H41N3O4S/c1-25(38-42-33-10-5-6-11-36(33)48-38)47-30-17-18-34-32(21-30)31(20-26-8-7-9-26)35(22-40(2,3)39(44)45)43(34)24-27-12-14-28(15-13-27)29-16-19-37(46-4)41-23-29/h5-6,10-19,21,23,25-26H,7-9,20,22,24H2,1-4H3,(H,44,45)
InChIKeyUMENMONRKTWECZ-UHFFFAOYSA-N
XLogP9.51
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.85
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 69477508) is 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(CC4CCC4)c4cc(OC(C)c5nc6ccccc6s5)ccc43)cc2)cn1.
What is the InChIKey of 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UMENMONRKTWECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O4S/c1-25(38-42-33-10-5-6-11-36(33)48-38)47-30-17-18-34-32(21-30)31(20-26-8-7-9-26)35(22-40(2,3)39(44)45)43(34)24-27-12-14-28(15-13-27)29-16-19-37(46-4)41-23-29/h5-6,10-19,21,23,25-26H,7-9,20,22,24H2,1-4H3,(H,44,45).
What are the key properties of 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 659.85 g/mol, XLogP of 9.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69477508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).