3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol

C29H35FN2O — CID 171065487

About 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol

3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol (PubChem CID 171065487) has the molecular formula C29H35FN2O and a molecular weight of 446.61 g/mol. Its IUPAC name is 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol
• PubChem CID: 171065487
• Molecular Formula: C29H35FN2O
• Molecular Weight: 446.61 g/mol
• Exact Mass: 446.27
• IUPAC Name: 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol
• SMILES: OCCCC1=C(c2ccc(CC3CN(CCCF)C3)cc2)c2ccc3[nH]ccc3c2CCC1
• InChI: InChI=1S/C29H35FN2O/c30-14-3-16-32-19-22(20-32)18-21-7-9-24(10-8-21)29-23(5-2-17-33)4-1-6-25-26-13-15-31-28(26)12-11-27(25)29/h7-13,15,22,31,33H,1-6,14,16-20H2
• InChIKey: ZUNBRLXUJUMXEP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol?

The IUPAC name of 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol (CID 171065487) is 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol.

What is the SMILES notation for 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol?

The canonical SMILES for 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol is OCCCC1=C(c2ccc(CC3CN(CCCF)C3)cc2)c2ccc3[nH]ccc3c2CCC1.

What is the InChIKey of 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol?

The InChIKey is ZUNBRLXUJUMXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O/c30-14-3-16-32-19-22(20-32)18-21-7-9-24(10-8-21)29-23(5-2-17-33)4-1-6-25-26-13-15-31-28(26)12-11-27(25)29/h7-13,15,22,31,33H,1-6,14,16-20H2.

What are the key properties of 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol?

3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol has a molecular weight of 446.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-3,8,9,10-tetrahydrocyclohepta[e]indol-7-yl]propan-1-ol is sourced from PubChem (CID 171065487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).