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

C46H49ClFN5O6 — CID 167115363

IUPACmethyl 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
SMILESCOC(=O)c1c(C)c2c(-c3c(C(CCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)OCc4ccc(OC)cc4)nn(C)c3C)c(Cl)ccc2n1CCCO
InChIInChI=1S/C46H49ClFN5O6/c1-27-41-38(53(20-7-21-54)45(27)46(56)58-6)18-17-37(47)43(41)42-28(2)51(3)50-44(42)40(59-26-29-9-14-35(57-5)15-10-29)19-12-33-25-34(52(4)49-33)13-8-30-22-31-24-32(48)11-16-36(31)39(55)23-30/h9-11,14-18,22-25,40,54-55H,7-8,12-13,19-21,26H2,1-6H3
InChIKeyASWVVGVNERQVPZ-UHFFFAOYSA-N
MW822.38 g/mol
LogP8.90
Rot. Bonds16

About 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

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 (PubChem CID 167115363) has the molecular formula C46H49ClFN5O6 and a molecular weight of 822.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID167115363
Molecular FormulaC46H49ClFN5O6
Molecular Weight822.38 g/mol
Exact Mass821.34
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(C)c2c(-c3c(C(CCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)OCc4ccc(OC)cc4)nn(C)c3C)c(Cl)ccc2n1CCCO
InChIInChI=1S/C46H49ClFN5O6/c1-27-41-38(53(20-7-21-54)45(27)46(56)58-6)18-17-37(47)43(41)42-28(2)51(3)50-44(42)40(59-26-29-9-14-35(57-5)15-10-29)19-12-33-25-34(52(4)49-33)13-8-30-22-31-24-32(48)11-16-36(31)39(55)23-30/h9-11,14-18,22-25,40,54-55H,7-8,12-13,19-21,26H2,1-6H3
InChIKeyASWVVGVNERQVPZ-UHFFFAOYSA-N
XLogP8.90
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.38
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(C)c2c(-c3c(C(CCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)OCc4ccc(OC)cc4)nn(C)c3C)c(Cl)ccc2n1CCCO.
What is the InChIKey of 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?
The InChIKey is ASWVVGVNERQVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClFN5O6/c1-27-41-38(53(20-7-21-54)45(27)46(56)58-6)18-17-37(47)43(41)42-28(2)51(3)50-44(42)40(59-26-29-9-14-35(57-5)15-10-29)19-12-33-25-34(52(4)49-33)13-8-30-22-31-24-32(48)11-16-36(31)39(55)23-30/h9-11,14-18,22-25,40,54-55H,7-8,12-13,19-21,26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 822.38 g/mol, XLogP of 8.90, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167115363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).