methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C36H41FN2O3 — CID 166841698

About methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 166841698) has the molecular formula C36H41FN2O3 and a molecular weight of 568.73 g/mol. Its IUPAC name is methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 166841698
• Molecular Formula: C36H41FN2O3
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.31
• IUPAC Name: methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc3c(c1)CC(C)(C)N3)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C36H41FN2O3/c1-36(2)22-28-21-26(11-15-33(28)38-36)31-7-4-6-25-20-27(35(40)41-3)10-14-32(25)34(31)24-8-12-29(13-9-24)42-30-16-19-39(23-30)18-5-17-37/h8-15,20-21,30,38H,4-7,16-19,22-23H2,1-3H3
• InChIKey: LQOIOKOKMZWFQS-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 166841698) is methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc3c(c1)CC(C)(C)N3)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is LQOIOKOKMZWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN2O3/c1-36(2)22-28-21-26(11-15-33(28)38-36)31-7-4-6-25-20-27(35(40)41-3)10-14-32(25)34(31)24-8-12-29(13-9-24)42-30-16-19-39(23-30)18-5-17-37/h8-15,20-21,30,38H,4-7,16-19,22-23H2,1-3H3.

What are the key properties of methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 568.73 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 166841698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).