methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

C41H47ClFN5O6S — CID 156833585

IUPACmethyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
SMILESCOCCOCCn1nc(C)c(-c2c(Cl)ccc3c2c(C)c(C(=O)OC)n3CCCO)c1CSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1
InChIInChI=1S/C41H47ClFN5O6S/c1-25-37-34(47(13-6-15-49)40(25)41(51)53-5)12-11-33(42)39(37)38-26(2)44-48(14-16-54-18-17-52-4)35(38)24-55-23-30-22-31(46(3)45-30)9-7-27-19-28-21-29(43)8-10-32(28)36(50)20-27/h8,10-12,19-22,49-50H,6-7,9,13-18,23-24H2,1-5H3
InChIKeySZKHCODLTVKYSG-UHFFFAOYSA-N
MW792.37 g/mol
LogP7.56
Rot. Bonds18

About methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (PubChem CID 156833585) has the molecular formula C41H47ClFN5O6S and a molecular weight of 792.37 g/mol. Its IUPAC name is methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
PubChem CID156833585
Molecular FormulaC41H47ClFN5O6S
Molecular Weight792.37 g/mol
Exact Mass791.29
IUPAC Namemethyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
SMILESCOCCOCCn1nc(C)c(-c2c(Cl)ccc3c2c(C)c(C(=O)OC)n3CCCO)c1CSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1
InChIInChI=1S/C41H47ClFN5O6S/c1-25-37-34(47(13-6-15-49)40(25)41(51)53-5)12-11-33(42)39(37)38-26(2)44-48(14-16-54-18-17-52-4)35(38)24-55-23-30-22-31(46(3)45-30)9-7-27-19-28-21-29(43)8-10-32(28)36(50)20-27/h8,10-12,19-22,49-50H,6-7,9,13-18,23-24H2,1-5H3
InChIKeySZKHCODLTVKYSG-UHFFFAOYSA-N
XLogP7.56
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.37
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate 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 methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (CID 156833585) is methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is COCCOCCn1nc(C)c(-c2c(Cl)ccc3c2c(C)c(C(=O)OC)n3CCCO)c1CSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1.
What is the InChIKey of methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The InChIKey is SZKHCODLTVKYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClFN5O6S/c1-25-37-34(47(13-6-15-49)40(25)41(51)53-5)12-11-33(42)39(37)38-26(2)44-48(14-16-54-18-17-52-4)35(38)24-55-23-30-22-31(46(3)45-30)9-7-27-19-28-21-29(43)8-10-32(28)36(50)20-27/h8,10-12,19-22,49-50H,6-7,9,13-18,23-24H2,1-5H3.
What are the key properties of methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate has a molecular weight of 792.37 g/mol, XLogP of 7.56, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 156833585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).