[4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride

C29H33ClFN3O3 — CID 174522444

About [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride

[4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride (PubChem CID 174522444) has the molecular formula C29H33ClFN3O3 and a molecular weight of 526.05 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride
• PubChem CID: 174522444
• Molecular Formula: C29H33ClFN3O3
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.22
• IUPAC Name: [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride
• SMILES: COc1cccc(Cn2c(C)c(C)c3nccc(C(Cc4ccc(F)cc4)C(C)(C)OC(N)=O)c32)c1.Cl
• InChI: InChI=1S/C29H32FN3O3.ClH/c1-18-19(2)33(17-21-7-6-8-23(15-21)35-5)27-24(13-14-32-26(18)27)25(29(3,4)36-28(31)34)16-20-9-11-22(30)12-10-20;/h6-15,25H,16-17H2,1-5H3,(H2,31,34);1H
• InChIKey: KMNCXVWJJVSSBW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride?

The IUPAC name of [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride (CID 174522444) is [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride.

What is the SMILES notation for [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride?

The canonical SMILES for [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride is COc1cccc(Cn2c(C)c(C)c3nccc(C(Cc4ccc(F)cc4)C(C)(C)OC(N)=O)c32)c1.Cl.

What is the InChIKey of [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride?

The InChIKey is KMNCXVWJJVSSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3.ClH/c1-18-19(2)33(17-21-7-6-8-23(15-21)35-5)27-24(13-14-32-26(18)27)25(29(3,4)36-28(31)34)16-20-9-11-22(30)12-10-20;/h6-15,25H,16-17H2,1-5H3,(H2,31,34);1H.

What are the key properties of [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride?

[4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride has a molecular weight of 526.05 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-2-methylbutan-2-yl] carbamate;hydrochloride is sourced from PubChem (CID 174522444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).