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

C38H41ClFN5O4S — CID 164874635

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

methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 164874635) has the molecular formula C38H41ClFN5O4S and a molecular weight of 718.30 g/mol. Its IUPAC name is methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 164874635
• Molecular Formula: C38H41ClFN5O4S
• Molecular Weight: 718.30 g/mol
• Exact Mass: 717.26
• IUPAC Name: methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2n1CCSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1
• InChI: InChI=1S/C38H41ClFN5O4S/c1-22-34(23(2)43(3)41-22)35-32(39)13-12-31-30(7-6-15-46)37(38(48)49-5)45(36(31)35)14-16-50-21-27-20-28(44(4)42-27)10-8-24-17-25-19-26(40)9-11-29(25)33(47)18-24/h9,11-13,17-20,46-47H,6-8,10,14-16,21H2,1-5H3
• InChIKey: UXFGBIIQGISFIG-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 107.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.30
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 164874635) is methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2n1CCSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1.

What is the InChIKey of methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is UXFGBIIQGISFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN5O4S/c1-22-34(23(2)43(3)41-22)35-32(39)13-12-31-30(7-6-15-46)37(38(48)49-5)45(36(31)35)14-16-50-21-27-20-28(44(4)42-27)10-8-24-17-25-19-26(40)9-11-29(25)33(47)18-24/h9,11-13,17-20,46-47H,6-8,10,14-16,21H2,1-5H3.

What are the key properties of methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 718.30 g/mol, XLogP of 7.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-1-[2-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanyl]ethyl]-3-(3-hydroxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 164874635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).