methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate

C39H43ClFN5O4 — CID 162518911

IUPACmethyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate
SMILESCCn1c(C(=O)OC)c(CCCO)c2ccc(Cl)c(-c3c(C)c(C)nn3CCCc3cc(CCc4cc(O)c5ccc(F)cc5c4)n(C)n3)c21
InChIInChI=1S/C39H43ClFN5O4/c1-6-45-37-32(31(10-8-18-47)38(45)39(49)50-5)15-16-33(40)35(37)36-23(2)24(3)42-46(36)17-7-9-28-22-29(44(4)43-28)13-11-25-19-26-21-27(41)12-14-30(26)34(48)20-25/h12,14-16,19-22,47-48H,6-11,13,17-18H2,1-5H3
InChIKeyMHEIEWVSTDPTFY-UHFFFAOYSA-N
MW700.26 g/mol
LogP7.66
Rot. Bonds13

About methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate

methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate (PubChem CID 162518911) has the molecular formula C39H43ClFN5O4 and a molecular weight of 700.26 g/mol. Its IUPAC name is methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate
PubChem CID162518911
Molecular FormulaC39H43ClFN5O4
Molecular Weight700.26 g/mol
Exact Mass699.30
IUPAC Namemethyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate
SMILESCCn1c(C(=O)OC)c(CCCO)c2ccc(Cl)c(-c3c(C)c(C)nn3CCCc3cc(CCc4cc(O)c5ccc(F)cc5c4)n(C)n3)c21
InChIInChI=1S/C39H43ClFN5O4/c1-6-45-37-32(31(10-8-18-47)38(45)39(49)50-5)15-16-33(40)35(37)36-23(2)24(3)42-46(36)17-7-9-28-22-29(44(4)43-28)13-11-25-19-26-21-27(41)12-14-30(26)34(48)20-25/h12,14-16,19-22,47-48H,6-11,13,17-18H2,1-5H3
InChIKeyMHEIEWVSTDPTFY-UHFFFAOYSA-N
XLogP7.66
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate?
The IUPAC name of methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate (CID 162518911) is methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate is CCn1c(C(=O)OC)c(CCCO)c2ccc(Cl)c(-c3c(C)c(C)nn3CCCc3cc(CCc4cc(O)c5ccc(F)cc5c4)n(C)n3)c21.
What is the InChIKey of methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate?
The InChIKey is MHEIEWVSTDPTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN5O4/c1-6-45-37-32(31(10-8-18-47)38(45)39(49)50-5)15-16-33(40)35(37)36-23(2)24(3)42-46(36)17-7-9-28-22-29(44(4)43-28)13-11-25-19-26-21-27(41)12-14-30(26)34(48)20-25/h12,14-16,19-22,47-48H,6-11,13,17-18H2,1-5H3.
What are the key properties of methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate?
methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate has a molecular weight of 700.26 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-ethyl-7-[2-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)indole-2-carboxylate is sourced from PubChem (CID 162518911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).