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

C42H45N3O4S — CID 69476500

IUPACethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(CC2CCC2)c2cc(OCCc3nc4ccccc4s3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1
InChIInChI=1S/C42H45N3O4S/c1-5-48-41(46)42(2,3)25-37-33(23-28-9-8-10-28)34-24-32(49-22-21-40-44-35-11-6-7-12-38(35)50-40)18-19-36(34)45(37)27-29-13-15-30(16-14-29)31-17-20-39(47-4)43-26-31/h6-7,11-20,24,26,28H,5,8-10,21-23,25,27H2,1-4H3
InChIKeyWEMNSJYIGWFRSA-UHFFFAOYSA-N
MW687.91 g/mol
LogP9.47
Rot. Bonds14

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

ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 69476500) has the molecular formula C42H45N3O4S and a molecular weight of 687.91 g/mol. Its IUPAC name is ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate
PubChem CID69476500
Molecular FormulaC42H45N3O4S
Molecular Weight687.91 g/mol
Exact Mass687.31
IUPAC Nameethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(CC2CCC2)c2cc(OCCc3nc4ccccc4s3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1
InChIInChI=1S/C42H45N3O4S/c1-5-48-41(46)42(2,3)25-37-33(23-28-9-8-10-28)34-24-32(49-22-21-40-44-35-11-6-7-12-38(35)50-40)18-19-36(34)45(37)27-29-13-15-30(16-14-29)31-17-20-39(47-4)43-26-31/h6-7,11-20,24,26,28H,5,8-10,21-23,25,27H2,1-4H3
InChIKeyWEMNSJYIGWFRSA-UHFFFAOYSA-N
XLogP9.47
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate (CID 69476500) is ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(CC2CCC2)c2cc(OCCc3nc4ccccc4s3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.
What is the InChIKey of ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is WEMNSJYIGWFRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O4S/c1-5-48-41(46)42(2,3)25-37-33(23-28-9-8-10-28)34-24-32(49-22-21-40-44-35-11-6-7-12-38(35)50-40)18-19-36(34)45(37)27-29-13-15-30(16-14-29)31-17-20-39(47-4)43-26-31/h6-7,11-20,24,26,28H,5,8-10,21-23,25,27H2,1-4H3.
What are the key properties of ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 687.91 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-(1,3-benzothiazol-2-yl)ethoxy]-3-(cyclobutylmethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 69476500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).