ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate

C23H27N3O4 — CID 53099629

IUPACethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2
InChIInChI=1S/C23H27N3O4/c1-4-30-22(28)16(3)25-23(29)24-14-17-10-11-19-12-15(2)26(20(19)13-17)21(27)18-8-6-5-7-9-18/h5-11,13,15-16H,4,12,14H2,1-3H3,(H2,24,25,29)
InChIKeyRTZYKHSRXDXPPY-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate

ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate (PubChem CID 53099629) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate
PubChem CID53099629
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2
InChIInChI=1S/C23H27N3O4/c1-4-30-22(28)16(3)25-23(29)24-14-17-10-11-19-12-15(2)26(20(19)13-17)21(27)18-8-6-5-7-9-18/h5-11,13,15-16H,4,12,14H2,1-3H3,(H2,24,25,29)
InChIKeyRTZYKHSRXDXPPY-UHFFFAOYSA-N
XLogP3.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(2-ethylphenyl)urea
CID 53099590
1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(2-methylphenyl)urea
CID 95081804
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2-phenylacetamide
CID 95081623
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-(4-methoxyphenyl)urea
CID 53099578
1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(4-chlorophenyl)urea
CID 95081780
N-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-2-(3,4-diethoxyphenyl)acetamide
CID 53099429
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-(3-chlorophenyl)urea
CID 53099560
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 ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate?
The IUPAC name of ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate (CID 53099629) is ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate is CCOC(=O)C(C)NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2.
What is the InChIKey of ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate?
The InChIKey is RTZYKHSRXDXPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-30-22(28)16(3)25-23(29)24-14-17-10-11-19-12-15(2)26(20(19)13-17)21(27)18-8-6-5-7-9-18/h5-11,13,15-16H,4,12,14H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate?
ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate has a molecular weight of 409.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 53099629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).