ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide

C29H30N6O4 — CID 145492269

About ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide

ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide (PubChem CID 145492269) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide.

Molecular Properties

• Compound Name: ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide
• PubChem CID: 145492269
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide
• SMILES: CC.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)Nc4ccon4)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C27H24N6O4.C2H6/c1-33(2)26(34)20-12-16(8-9-22(20)30-27(35)31-24-10-11-37-32-24)17-13-19-21(15-29-25(19)28-14-17)18-6-4-5-7-23(18)36-3;1-2/h4-15H,1-3H3,(H,28,29)(H2,30,31,32,35);1-2H3
• InChIKey: XMVWDEJCGJLBSY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide?

The IUPAC name of ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide (CID 145492269) is ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide.

What is the SMILES notation for ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide?

The canonical SMILES for ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide is CC.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)Nc4ccon4)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide?

The InChIKey is XMVWDEJCGJLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4.C2H6/c1-33(2)26(34)20-12-16(8-9-22(20)30-27(35)31-24-10-11-37-32-24)17-13-19-21(15-29-25(19)28-14-17)18-6-4-5-7-23(18)36-3;1-2/h4-15H,1-3H3,(H,28,29)(H2,30,31,32,35);1-2H3.

What are the key properties of ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide?

ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide has a molecular weight of 526.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide is sourced from PubChem (CID 145492269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).