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

C37H40ClN5O4S — CID 162518895

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

methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (PubChem CID 162518895) has the molecular formula C37H40ClN5O4S and a molecular weight of 686.28 g/mol. Its IUPAC name is methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• PubChem CID: 162518895
• Molecular Formula: C37H40ClN5O4S
• Molecular Weight: 686.28 g/mol
• Exact Mass: 685.25
• IUPAC Name: methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(C)c(C)nn3CCCc3cc(CSc4cc(O)c5ccccc5c4)n(C)n3)c2n1C
• InChI: InChI=1S/C37H40ClN5O4S/c1-22-23(2)39-43(34(22)33-31(38)15-14-30-29(13-9-17-44)36(37(46)47-5)41(3)35(30)33)16-8-11-25-19-26(42(4)40-25)21-48-27-18-24-10-6-7-12-28(24)32(45)20-27/h6-7,10,12,14-15,18-20,44-45H,8-9,11,13,16-17,21H2,1-5H3
• InChIKey: XITJGKDKJFSSLG-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 107.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The IUPAC name of methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (CID 162518895) is methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(C)c(C)nn3CCCc3cc(CSc4cc(O)c5ccccc5c4)n(C)n3)c2n1C.

What is the InChIKey of methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The InChIKey is XITJGKDKJFSSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O4S/c1-22-23(2)39-43(34(22)33-31(38)15-14-30-29(13-9-17-44)36(37(46)47-5)41(3)35(30)33)16-8-11-25-19-26(42(4)40-25)21-48-27-18-24-10-6-7-12-28(24)32(45)20-27/h6-7,10,12,14-15,18-20,44-45H,8-9,11,13,16-17,21H2,1-5H3.

What are the key properties of methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate has a molecular weight of 686.28 g/mol, XLogP of 7.54, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[2-[3-[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]propyl]-4,5-dimethylpyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 162518895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).