methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate

C30H28N4O3 — CID 118059732

About methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118059732) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118059732
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3cn([C@@H](C)c4ccccn4)c4cc(-c5c(C)noc5C)cnc34)cc2)CC1
• InChI: InChI=1S/C30H28N4O3/c1-18-27(20(3)37-33-18)22-15-26-28(32-16-22)24(17-34(26)19(2)25-7-5-6-14-31-25)21-8-10-23(11-9-21)30(12-13-30)29(35)36-4/h5-11,14-17,19H,12-13H2,1-4H3/t19-/m0/s1
• InChIKey: KVFBROLQMTTZAN-IBGZPJMESA-N
• XLogP: 6.18
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate (CID 118059732) is methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cn([C@@H](C)c4ccccn4)c4cc(-c5c(C)noc5C)cnc34)cc2)CC1.

What is the InChIKey of methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is KVFBROLQMTTZAN-IBGZPJMESA-N. The full InChI is InChI=1S/C30H28N4O3/c1-18-27(20(3)37-33-18)22-15-26-28(32-16-22)24(17-34(26)19(2)25-7-5-6-14-31-25)21-8-10-23(11-9-21)30(12-13-30)29(35)36-4/h5-11,14-17,19H,12-13H2,1-4H3/t19-/m0/s1.

What are the key properties of methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118059732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).