(1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C27H32ClN3O2 — CID 157132761

About (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157132761) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 157132761
• Molecular Formula: C27H32ClN3O2
• Molecular Weight: 466.03 g/mol
• Exact Mass: 465.22
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: [C-]#[N+]CCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21
• InChI: InChI=1S/C27H32ClN3O2/c1-16-18(3)31(15-9-14-29-8)26-22(16)24(20-10-12-21(28)13-11-20)23(17(2)30-26)25(19(4)32)33-27(5,6)7/h10-13,25H,9,14-15H2,1-7H3/t25-/m1/s1
• InChIKey: RGTNBIYYMULNCC-RUZDIDTESA-N
• XLogP: 7.04
• TPSA: 48.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.03
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157132761) is (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is [C-]#[N+]CCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc21.

What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is RGTNBIYYMULNCC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-16-18(3)31(15-9-14-29-8)26-22(16)24(20-10-12-21(28)13-11-20)23(17(2)30-26)25(19(4)32)33-27(5,6)7/h10-13,25H,9,14-15H2,1-7H3/t25-/m1/s1.

What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 466.03 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157132761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).