1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea

C30H36N6O2 — CID 89230777

About 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea

1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea (PubChem CID 89230777) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea
• PubChem CID: 89230777
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea
• SMILES: C=C(c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1NC(=O)NC(C)CN(C)C)N(C)C
• InChI: InChI=1S/C30H36N6O2/c1-19(18-35(3)4)33-30(37)34-27-13-12-21(14-24(27)20(2)36(5)6)22-15-25-26(17-32-29(25)31-16-22)23-10-8-9-11-28(23)38-7/h8-17,19H,2,18H2,1,3-7H3,(H,31,32)(H2,33,34,37)
• InChIKey: GUGINYQOPBXDAZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea?

The IUPAC name of 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea (CID 89230777) is 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea.

What is the SMILES notation for 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea?

The canonical SMILES for 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea is C=C(c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1NC(=O)NC(C)CN(C)C)N(C)C.

What is the InChIKey of 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea?

The InChIKey is GUGINYQOPBXDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19(18-35(3)4)33-30(37)34-27-13-12-21(14-24(27)20(2)36(5)6)22-15-25-26(17-32-29(25)31-16-22)23-10-8-9-11-28(23)38-7/h8-17,19H,2,18H2,1,3-7H3,(H,31,32)(H2,33,34,37).

What are the key properties of 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea?

1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea has a molecular weight of 512.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea is sourced from PubChem (CID 89230777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).