(2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen

C49H60F5N3O3 — CID 170959954

About (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen

(2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen (PubChem CID 170959954) has the molecular formula C49H60F5N3O3 and a molecular weight of 834.03 g/mol. Its IUPAC name is (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen
• PubChem CID: 170959954
• Molecular Formula: C49H60F5N3O3
• Molecular Weight: 834.03 g/mol
• Exact Mass: 833.46
• IUPAC Name: (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen
• SMILES: CC(C)(C)C(c1ccccc1)c1ccccc1.COCC(F)(F)CN1[C@H](c2c(F)cc(CC3CCN(CCCF)C3)cc2F)c2[nH]c3cc(C(=O)OC)ccc3c2C[C@H]1C.[H][H]
• InChI: InChI=1S/C32H38F5N3O3.C17H20.H2/c1-19-11-24-23-6-5-22(31(41)43-3)15-27(23)38-29(24)30(40(19)17-32(36,37)18-42-2)28-25(34)13-21(14-26(28)35)12-20-7-10-39(16-20)9-4-8-33;1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;/h5-6,13-15,19-20,30,38H,4,7-12,16-18H2,1-3H3;4-13,16H,1-3H3;1H/t19-,20?,30-;;/m1../s1
• InChIKey: VCUITWNCMJDVRK-HSIWVGCYSA-N
• XLogP: 11.19
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.03
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

The IUPAC name of (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen (CID 170959954) is (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen.

What is the SMILES notation for (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

The canonical SMILES for (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen is CC(C)(C)C(c1ccccc1)c1ccccc1.COCC(F)(F)CN1[C@H](c2c(F)cc(CC3CCN(CCCF)C3)cc2F)c2[nH]c3cc(C(=O)OC)ccc3c2C[C@H]1C.[H][H].

What is the InChIKey of (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

The InChIKey is VCUITWNCMJDVRK-HSIWVGCYSA-N. The full InChI is InChI=1S/C32H38F5N3O3.C17H20.H2/c1-19-11-24-23-6-5-22(31(41)43-3)15-27(23)38-29(24)30(40(19)17-32(36,37)18-42-2)28-25(34)13-21(14-26(28)35)12-20-7-10-39(16-20)9-4-8-33;1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;/h5-6,13-15,19-20,30,38H,4,7-12,16-18H2,1-3H3;4-13,16H,1-3H3;1H/t19-,20?,30-;;/m1../s1.

What are the key properties of (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

(2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen has a molecular weight of 834.03 g/mol, XLogP of 11.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1-phenylpropyl)benzene;methyl (1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen is sourced from PubChem (CID 170959954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).