1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea

C26H27N3O4 — CID 95081799

About 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea

1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 95081799) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea
• PubChem CID: 95081799
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea
• SMILES: COc1ccc(OC)c(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)c1
• InChI: InChI=1S/C26H27N3O4/c1-17-13-20-10-9-18(14-23(20)29(17)25(30)19-7-5-4-6-8-19)16-27-26(31)28-22-15-21(32-2)11-12-24(22)33-3/h4-12,14-15,17H,13,16H2,1-3H3,(H2,27,28,31)/t17-/m0/s1
• InChIKey: NIPVKGYVLBTSCS-KRWDZBQOSA-N
• XLogP: 4.62
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea?

The IUPAC name of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea (CID 95081799) is 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea?

The canonical SMILES for 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)c1.

What is the InChIKey of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea?

The InChIKey is NIPVKGYVLBTSCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-13-20-10-9-18(14-23(20)29(17)25(30)19-7-5-4-6-8-19)16-27-26(31)28-22-15-21(32-2)11-12-24(22)33-3/h4-12,14-15,17H,13,16H2,1-3H3,(H2,27,28,31)/t17-/m0/s1.

What are the key properties of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea?

1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 445.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 95081799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).