3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid

C37H39N3O6S — CID 141238624

IUPAC3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid
SMILESCCC(C)Sc1c(C(C(=O)O)C(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OC)nc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C37H39N3O6S/c1-6-23(2)47-34-29-19-28(46-22-27-9-7-8-18-38-27)15-16-30(29)40(33(34)32(35(41)42)37(3,4)36(43)44)21-24-10-12-25(13-11-24)26-14-17-31(45-5)39-20-26/h7-20,23,32H,6,21-22H2,1-5H3,(H,41,42)(H,43,44)
InChIKeyRQPDLTBTTFZXTP-UHFFFAOYSA-N
MW653.80 g/mol
LogP7.90
Rot. Bonds14

About 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid

3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid (PubChem CID 141238624) has the molecular formula C37H39N3O6S and a molecular weight of 653.80 g/mol. Its IUPAC name is 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid.

Molecular Properties

Compound Name3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid
PubChem CID141238624
Molecular FormulaC37H39N3O6S
Molecular Weight653.80 g/mol
Exact Mass653.26
IUPAC Name3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid
SMILESCCC(C)Sc1c(C(C(=O)O)C(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OC)nc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C37H39N3O6S/c1-6-23(2)47-34-29-19-28(46-22-27-9-7-8-18-38-27)15-16-30(29)40(33(34)32(35(41)42)37(3,4)36(43)44)21-24-10-12-25(13-11-24)26-14-17-31(45-5)39-20-26/h7-20,23,32H,6,21-22H2,1-5H3,(H,41,42)(H,43,44)
InChIKeyRQPDLTBTTFZXTP-UHFFFAOYSA-N
XLogP7.90
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic 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-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid?
The IUPAC name of 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid (CID 141238624) is 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid.
What is the SMILES notation for 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid?
The canonical SMILES for 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid is CCC(C)Sc1c(C(C(=O)O)C(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OC)nc3)cc2)c2ccc(OCc3ccccn3)cc12.
What is the InChIKey of 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid?
The InChIKey is RQPDLTBTTFZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6S/c1-6-23(2)47-34-29-19-28(46-22-27-9-7-8-18-38-27)15-16-30(29)40(33(34)32(35(41)42)37(3,4)36(43)44)21-24-10-12-25(13-11-24)26-14-17-31(45-5)39-20-26/h7-20,23,32H,6,21-22H2,1-5H3,(H,41,42)(H,43,44).
What are the key properties of 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid?
3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid has a molecular weight of 653.80 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butan-2-ylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylbutanedioic acid is sourced from PubChem (CID 141238624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).