3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid

C39H38FN3O7S3 — CID 135306986

IUPAC3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid
SMILESCC(C)(C)Sc1c(CC(C(=O)O)(S(C)(=O)=O)S(C)(=O)=O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccc4cc(F)ccc4n3)cc12
InChIInChI=1S/C39H38FN3O7S3/c1-38(2,3)51-36-32-20-31(50-24-30-14-12-27-19-29(40)13-16-33(27)42-30)15-17-34(32)43(23-25-8-10-26(11-9-25)28-7-6-18-41-22-28)35(36)21-39(37(44)45,52(4,46)47)53(5,48)49/h6-20,22H,21,23-24H2,1-5H3,(H,44,45)
InChIKeyVSAUPRIIMODGQR-UHFFFAOYSA-N
MW775.95 g/mol
LogP7.32
Rot. Bonds12

About 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid

3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid (PubChem CID 135306986) has the molecular formula C39H38FN3O7S3 and a molecular weight of 775.95 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid
PubChem CID135306986
Molecular FormulaC39H38FN3O7S3
Molecular Weight775.95 g/mol
Exact Mass775.19
IUPAC Name3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid
SMILESCC(C)(C)Sc1c(CC(C(=O)O)(S(C)(=O)=O)S(C)(=O)=O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccc4cc(F)ccc4n3)cc12
InChIInChI=1S/C39H38FN3O7S3/c1-38(2,3)51-36-32-20-31(50-24-30-14-12-27-19-29(40)13-16-33(27)42-30)15-17-34(32)43(23-25-8-10-26(11-9-25)28-7-6-18-41-22-28)35(36)21-39(37(44)45,52(4,46)47)53(5,48)49/h6-20,22H,21,23-24H2,1-5H3,(H,44,45)
InChIKeyVSAUPRIIMODGQR-UHFFFAOYSA-N
XLogP7.32
TPSA145.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.95
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid (CID 135306986) is 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid is CC(C)(C)Sc1c(CC(C(=O)O)(S(C)(=O)=O)S(C)(=O)=O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccc4cc(F)ccc4n3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid?
The InChIKey is VSAUPRIIMODGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN3O7S3/c1-38(2,3)51-36-32-20-31(50-24-30-14-12-27-19-29(40)13-16-33(27)42-30)15-17-34(32)43(23-25-8-10-26(11-9-25)28-7-6-18-41-22-28)35(36)21-39(37(44)45,52(4,46)47)53(5,48)49/h6-20,22H,21,23-24H2,1-5H3,(H,44,45).
What are the key properties of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid?
3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid has a molecular weight of 775.95 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[(4-pyridin-3-ylphenyl)methyl]indol-2-yl]-2,2-bis(methylsulfonyl)propanoic acid is sourced from PubChem (CID 135306986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).