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

C40H42ClN3O6S — CID 151186670

IUPACmethyl 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
SMILESCOCCn1nc(C)c(-c2c(Cl)ccc3c2c(C)c(C(=O)OC)n3CCCOc2cc(SCc3ccc(OC)cc3)cc3ccccc23)c1CO
InChIInChI=1S/C40H42ClN3O6S/c1-25-36-33(16-15-32(41)38(36)37-26(2)42-44(18-20-47-3)34(37)23-45)43(39(25)40(46)49-5)17-8-19-50-35-22-30(21-28-9-6-7-10-31(28)35)51-24-27-11-13-29(48-4)14-12-27/h6-7,9-16,21-22,45H,8,17-20,23-24H2,1-5H3
InChIKeyNFLKNPVXUKDLFO-UHFFFAOYSA-N
MW728.31 g/mol
LogP8.62
Rot. Bonds15

About 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

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 (PubChem CID 151186670) has the molecular formula C40H42ClN3O6S and a molecular weight of 728.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID151186670
Molecular FormulaC40H42ClN3O6S
Molecular Weight728.31 g/mol
Exact Mass727.25
IUPAC Namemethyl 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
SMILESCOCCn1nc(C)c(-c2c(Cl)ccc3c2c(C)c(C(=O)OC)n3CCCOc2cc(SCc3ccc(OC)cc3)cc3ccccc23)c1CO
InChIInChI=1S/C40H42ClN3O6S/c1-25-36-33(16-15-32(41)38(36)37-26(2)42-44(18-20-47-3)34(37)23-45)43(39(25)40(46)49-5)17-8-19-50-35-22-30(21-28-9-6-7-10-31(28)35)51-24-27-11-13-29(48-4)14-12-27/h6-7,9-16,21-22,45H,8,17-20,23-24H2,1-5H3
InChIKeyNFLKNPVXUKDLFO-UHFFFAOYSA-N
XLogP8.62
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.31
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(hydroxymethyl)-1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate with MolForge

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Related Compounds

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-(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
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 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
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
1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene
CID 151730375
ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate
CID 155775961
methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 167115351
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
ethyl 7-[3-[[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylpyrazol-3-yl]methyl-cyclopropylamino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776006
methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate
CID 167678078
ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1nc(C)c(-c2c(Cl)ccc3c2c(C)c(C(=O)OC)n3CCCOc2cc(SCc3ccc(OC)cc3)cc3ccccc23)c1CO.
What is the InChIKey of 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?
The InChIKey is NFLKNPVXUKDLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN3O6S/c1-25-36-33(16-15-32(41)38(36)37-26(2)42-44(18-20-47-3)34(37)23-45)43(39(25)40(46)49-5)17-8-19-50-35-22-30(21-28-9-6-7-10-31(28)35)51-24-27-11-13-29(48-4)14-12-27/h6-7,9-16,21-22,45H,8,17-20,23-24H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 728.31 g/mol, XLogP of 8.62, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151186670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).