6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C33H38FN3O2 — CID 134524406

About 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134524406) has the molecular formula C33H38FN3O2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 134524406
• Molecular Formula: C33H38FN3O2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.29
• IUPAC Name: 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)nc4)c4ccc(O)cc4CCC3)ccc2N1
• InChI: InChI=1S/C33H38FN3O2/c1-33(2)19-25-17-23(7-11-30(25)36-33)28-6-3-5-22-18-26(38)9-10-29(22)32(28)24-8-12-31(35-20-24)39-27-13-16-37(21-27)15-4-14-34/h7-12,17-18,20,27,36,38H,3-6,13-16,19,21H2,1-2H3/t27-/m0/s1
• InChIKey: RILXXEPNTVSWHB-MHZLTWQESA-N
• XLogP: 6.64
• TPSA: 57.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134524406) is 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)nc4)c4ccc(O)cc4CCC3)ccc2N1.

What is the InChIKey of 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is RILXXEPNTVSWHB-MHZLTWQESA-N. The full InChI is InChI=1S/C33H38FN3O2/c1-33(2)19-25-17-23(7-11-30(25)36-33)28-6-3-5-22-18-26(38)9-10-29(22)32(28)24-8-12-31(35-20-24)39-27-13-16-37(21-27)15-4-14-34/h7-12,17-18,20,27,36,38H,3-6,13-16,19,21H2,1-2H3/t27-/m0/s1.

What are the key properties of 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 527.68 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethyl-1,3-dihydroindol-5-yl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 134524406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).