1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea

C31H33N5O2 — CID 11627582

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea (PubChem CID 11627582) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea
• PubChem CID: 11627582
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccnc1N1CC(C)(C)c2ccccc21
• InChI: InChI=1S/C31H33N5O2/c1-30(2,3)22-13-7-9-17-26(22)38-28-24(15-11-19-33-28)35-29(37)34-23-14-10-18-32-27(23)36-20-31(4,5)21-12-6-8-16-25(21)36/h6-19H,20H2,1-5H3,(H2,34,35,37)
• InChIKey: REMMHUBNJVPSLV-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea (CID 11627582) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccnc1N1CC(C)(C)c2ccccc21.

What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea?

The InChIKey is REMMHUBNJVPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-30(2,3)22-13-7-9-17-26(22)38-28-24(15-11-19-33-28)35-29(37)34-23-14-10-18-32-27(23)36-20-31(4,5)21-12-6-8-16-25(21)36/h6-19H,20H2,1-5H3,(H2,34,35,37).

What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea?

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea has a molecular weight of 507.64 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(3,3-dimethyl-2H-indol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 11627582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).