methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate

C38H41ClFN5O3S — CID 167684089

IUPACmethyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
SMILESCCc1cc(CSc2cc(OCCCn3c(C(=O)OC)c(C)c4c(-c5c(CC)nn(C)c5C)c(Cl)ccc43)c3ccc(F)cc3c2)n(C)n1
InChIInChI=1S/C38H41ClFN5O3S/c1-8-26-19-27(44(6)41-26)21-49-28-18-24-17-25(40)11-12-29(24)33(20-28)48-16-10-15-45-32-14-13-30(39)36(34(32)22(3)37(45)38(46)47-7)35-23(4)43(5)42-31(35)9-2/h11-14,17-20H,8-10,15-16,21H2,1-7H3
InChIKeyVYTIKZIOQZQOME-UHFFFAOYSA-N
MW702.30 g/mol
LogP9.01
Rot. Bonds12

About methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate

methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate (PubChem CID 167684089) has the molecular formula C38H41ClFN5O3S and a molecular weight of 702.30 g/mol. Its IUPAC name is methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
PubChem CID167684089
Molecular FormulaC38H41ClFN5O3S
Molecular Weight702.30 g/mol
Exact Mass701.26
IUPAC Namemethyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
SMILESCCc1cc(CSc2cc(OCCCn3c(C(=O)OC)c(C)c4c(-c5c(CC)nn(C)c5C)c(Cl)ccc43)c3ccc(F)cc3c2)n(C)n1
InChIInChI=1S/C38H41ClFN5O3S/c1-8-26-19-27(44(6)41-26)21-49-28-18-24-17-25(40)11-12-29(24)33(20-28)48-16-10-15-45-32-14-13-30(39)36(34(32)22(3)37(45)38(46)47-7)35-23(4)43(5)42-31(35)9-2/h11-14,17-20H,8-10,15-16,21H2,1-7H3
InChIKeyVYTIKZIOQZQOME-UHFFFAOYSA-N
XLogP9.01
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.30
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate with MolForge

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Related Compounds

methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate
CID 167688359
methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate
CID 167678078
methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate
CID 150199228
methyl 5-chloro-4-[5-(hydroxymethyl)-1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
CID 151186670
methyl 5-chloro-4-[3-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]-1-[(4-methoxyphenyl)methoxy]propyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 167115363
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
methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate
CID 163282802
methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 171431744
methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate
CID 150291072
methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
CID 163590435
methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 171431736
methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
CID 163958709

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate (CID 167684089) is methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate is CCc1cc(CSc2cc(OCCCn3c(C(=O)OC)c(C)c4c(-c5c(CC)nn(C)c5C)c(Cl)ccc43)c3ccc(F)cc3c2)n(C)n1.
What is the InChIKey of methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate?
The InChIKey is VYTIKZIOQZQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN5O3S/c1-8-26-19-27(44(6)41-26)21-49-28-18-24-17-25(40)11-12-29(24)33(20-28)48-16-10-15-45-32-14-13-30(39)36(34(32)22(3)37(45)38(46)47-7)35-23(4)43(5)42-31(35)9-2/h11-14,17-20H,8-10,15-16,21H2,1-7H3.
What are the key properties of methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate?
methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate has a molecular weight of 702.30 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate is sourced from PubChem (CID 167684089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).