1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea

C26H27N3O2 — CID 53099590

IUPAC1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2
InChIInChI=1S/C26H27N3O2/c1-3-20-9-7-8-12-23(20)28-26(31)27-17-19-13-14-22-15-18(2)29(24(22)16-19)25(30)21-10-5-4-6-11-21/h4-14,16,18H,3,15,17H2,1-2H3,(H2,27,28,31)
InChIKeyISYMGQHFMZVASV-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.16
Rot. Bonds5

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

1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea (PubChem CID 53099590) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea
PubChem CID53099590
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2
InChIInChI=1S/C26H27N3O2/c1-3-20-9-7-8-12-23(20)28-26(31)27-17-19-13-14-22-15-18(2)29(24(22)16-19)25(30)21-10-5-4-6-11-21/h4-14,16,18H,3,15,17H2,1-2H3,(H2,27,28,31)
InChIKeyISYMGQHFMZVASV-UHFFFAOYSA-N
XLogP5.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2-methylphenyl)urea
CID 95081804
1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2-methoxyphenyl)urea
CID 95081769
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-methylurea
CID 53099625
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(4-methylphenyl)urea
CID 53099574
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(3,5-dimethylphenyl)urea
CID 53099569
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2-phenylacetamide
CID 95081623
1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(4-chlorophenyl)urea
CID 95081780
1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2,5-dimethoxyphenyl)urea
CID 95081799
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(3-chlorophenyl)urea
CID 53099560
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(4-methoxyphenyl)urea
CID 53099578
1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 95081862
1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea
CID 95081855

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea?
The IUPAC name of 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea (CID 53099590) is 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2.
What is the InChIKey of 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea?
The InChIKey is ISYMGQHFMZVASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-3-20-9-7-8-12-23(20)28-26(31)27-17-19-13-14-22-15-18(2)29(24(22)16-19)25(30)21-10-5-4-6-11-21/h4-14,16,18H,3,15,17H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea?
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea has a molecular weight of 413.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea is sourced from PubChem (CID 53099590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).