3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid

C36H39N5O5S2 — CID 172831559

IUPAC3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid
SMILESCOC(=O)CCC1(c2c(CSCc3cc(CSc4cc(O)c5ccccc5c4)n(C)n3)nn(C)c2C)c2ccccc2N(C)C1C(=O)O
InChIInChI=1S/C36H39N5O5S2/c1-22-33(36(15-14-32(43)46-5)28-12-8-9-13-30(28)39(2)34(36)35(44)45)29(38-40(22)3)21-47-19-24-17-25(41(4)37-24)20-48-26-16-23-10-6-7-11-27(23)31(42)18-26/h6-13,16-18,34,42H,14-15,19-21H2,1-5H3,(H,44,45)
InChIKeyVOTADDJEHYIGII-UHFFFAOYSA-N
MW685.87 g/mol
LogP6.19
Rot. Bonds12

About 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid

3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid (PubChem CID 172831559) has the molecular formula C36H39N5O5S2 and a molecular weight of 685.87 g/mol. Its IUPAC name is 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid
PubChem CID172831559
Molecular FormulaC36H39N5O5S2
Molecular Weight685.87 g/mol
Exact Mass685.24
IUPAC Name3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid
SMILESCOC(=O)CCC1(c2c(CSCc3cc(CSc4cc(O)c5ccccc5c4)n(C)n3)nn(C)c2C)c2ccccc2N(C)C1C(=O)O
InChIInChI=1S/C36H39N5O5S2/c1-22-33(36(15-14-32(43)46-5)28-12-8-9-13-30(28)39(2)34(36)35(44)45)29(38-40(22)3)21-47-19-24-17-25(41(4)37-24)20-48-26-16-23-10-6-7-11-27(23)31(42)18-26/h6-13,16-18,34,42H,14-15,19-21H2,1-5H3,(H,44,45)
InChIKeyVOTADDJEHYIGII-UHFFFAOYSA-N
XLogP6.19
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid with MolForge

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Related Compounds

methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 162533122
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-(oxan-2-ylmethyl)pyrazol-3-yl]methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate
CID 170069830
methylcarbamic acid;naphthalen-1-ol
CID 53442833
methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
CID 7403146
3-(1H-pyrazol-4-ylmethylsulfanyl)naphthalen-1-ol
CID 162518930
methyl 2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1432217
methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
3-(7-hydroxy-1-methylindazol-3-yl)propanoic acid
CID 84685431
methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
CID 115460948
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid (CID 172831559) is 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid is COC(=O)CCC1(c2c(CSCc3cc(CSc4cc(O)c5ccccc5c4)n(C)n3)nn(C)c2C)c2ccccc2N(C)C1C(=O)O.
What is the InChIKey of 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid?
The InChIKey is VOTADDJEHYIGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5S2/c1-22-33(36(15-14-32(43)46-5)28-12-8-9-13-30(28)39(2)34(36)35(44)45)29(38-40(22)3)21-47-19-24-17-25(41(4)37-24)20-48-26-16-23-10-6-7-11-27(23)31(42)18-26/h6-13,16-18,34,42H,14-15,19-21H2,1-5H3,(H,44,45).
What are the key properties of 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid?
3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid has a molecular weight of 685.87 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methyl-2H-indole-2-carboxylic acid is sourced from PubChem (CID 172831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).