3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile

C30H30F2N4O — CID 164561318

About 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile

3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile (PubChem CID 164561318) has the molecular formula C30H30F2N4O and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile
• PubChem CID: 164561318
• Molecular Formula: C30H30F2N4O
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.24
• IUPAC Name: 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CCN(CCCF)C3)cc2F)N1C1=C=C(C#N)C1
• InChI: InChI=1S/C30H30F2N4O/c1-19-13-26-24-5-2-3-6-28(24)34-29(26)30(36(19)21-14-20(15-21)17-33)25-8-7-22(16-27(25)32)37-23-9-12-35(18-23)11-4-10-31/h2-3,5-8,16,19,23,30,34H,4,9-14,18H2,1H3/t19-,23?,30-/m1/s1
• InChIKey: HRSMVKHJVDSHFM-XITKOFNDSA-N
• XLogP: 5.79
• TPSA: 55.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile?

The IUPAC name of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile (CID 164561318) is 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile.

What is the SMILES notation for 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile?

The canonical SMILES for 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CCN(CCCF)C3)cc2F)N1C1=C=C(C#N)C1.

What is the InChIKey of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile?

The InChIKey is HRSMVKHJVDSHFM-XITKOFNDSA-N. The full InChI is InChI=1S/C30H30F2N4O/c1-19-13-26-24-5-2-3-6-28(24)34-29(26)30(36(19)21-14-20(15-21)17-33)25-8-7-22(16-27(25)32)37-23-9-12-35(18-23)11-4-10-31/h2-3,5-8,16,19,23,30,34H,4,9-14,18H2,1H3/t19-,23?,30-/m1/s1.

What are the key properties of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile?

3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile has a molecular weight of 500.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile is sourced from PubChem (CID 164561318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).