2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C32H33F2N3O2 — CID 122659452

About 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659452) has the molecular formula C32H33F2N3O2 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 122659452
• Molecular Formula: C32H33F2N3O2
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)cc(F)c3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H33F2N3O2/c1-18-16-35-19(2)29(18)22-13-28-30(36-17-22)26-6-5-23(32(3,4)38)14-27(26)37(28)31(20-7-9-39-10-8-20)21-11-24(33)15-25(34)12-21/h5-6,11-15,17,20,31,38H,7-10,16H2,1-4H3
• InChIKey: QNFVJESEBPCPEH-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 59.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659452) is 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)cc(F)c3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is QNFVJESEBPCPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O2/c1-18-16-35-19(2)29(18)22-13-28-30(36-17-22)26-6-5-23(32(3,4)38)14-27(26)37(28)31(20-7-9-39-10-8-20)21-11-24(33)15-25(34)12-21/h5-6,11-15,17,20,31,38H,7-10,16H2,1-4H3.

What are the key properties of 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 529.63 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).