methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate

C42H47ClFN5O6S — CID 162363549

About methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate

methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate (PubChem CID 162363549) has the molecular formula C42H47ClFN5O6S and a molecular weight of 804.38 g/mol. Its IUPAC name is methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate
• PubChem CID: 162363549
• Molecular Formula: C42H47ClFN5O6S
• Molecular Weight: 804.38 g/mol
• Exact Mass: 803.29
• IUPAC Name: methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate
• SMILES: COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)cnn3C)c2n1CCOC1CCCCO1
• InChI: InChI=1S/C42H47ClFN5O6S/c1-47-31(11-9-26-19-27-21-29(44)10-12-32(27)36(51)20-26)22-30(46-47)25-56-24-28-23-45-48(2)39(28)38-35(43)14-13-34-33(7-6-16-50)41(42(52)53-3)49(40(34)38)15-18-55-37-8-4-5-17-54-37/h10,12-14,19-23,37,50-51H,4-9,11,15-18,24-25H2,1-3H3
• InChIKey: CHWGKGIYMIEVHD-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.38
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate (CID 162363549) is methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate.

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

The canonical SMILES for methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate is COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)cnn3C)c2n1CCOC1CCCCO1.

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

The InChIKey is CHWGKGIYMIEVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN5O6S/c1-47-31(11-9-26-19-27-21-29(44)10-12-32(27)36(51)20-26)22-30(46-47)25-56-24-28-23-45-48(2)39(28)38-35(43)14-13-34-33(7-6-16-50)41(42(52)53-3)49(40(34)38)15-18-55-37-8-4-5-17-54-37/h10,12-14,19-23,37,50-51H,4-9,11,15-18,24-25H2,1-3H3.

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

methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate has a molecular weight of 804.38 g/mol, XLogP of 7.90, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate is sourced from PubChem (CID 162363549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).