1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

C21H25N3O5 — CID 53089926

IUPAC1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-13(25)24-8-7-15-9-14(5-6-17(15)24)12-22-21(26)23-16-10-18(27-2)20(29-4)19(11-16)28-3/h5-6,9-11H,7-8,12H2,1-4H3,(H2,22,23,26)
InChIKeyMXPYCAVVWLSIHW-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.94
Rot. Bonds6

About 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 53089926) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID53089926
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-13(25)24-8-7-15-9-14(5-6-17(15)24)12-22-21(26)23-16-10-18(27-2)20(29-4)19(11-16)28-3/h5-6,9-11H,7-8,12H2,1-4H3,(H2,22,23,26)
InChIKeyMXPYCAVVWLSIHW-UHFFFAOYSA-N
XLogP2.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 53089931
1-acetyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 34258783
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-methoxyacetamide
CID 53093533
3,4,5-trimethoxy-N-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]benzamide
CID 53043786
methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate
CID 53089927
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-methylbutanamide
CID 53093528
1-(3-methoxyphenyl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 53089967
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55701806
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352066
1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 53090017
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 53089926) is 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC.
What is the InChIKey of 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is MXPYCAVVWLSIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(25)24-8-7-15-9-14(5-6-17(15)24)12-22-21(26)23-16-10-18(27-2)20(29-4)19(11-16)28-3/h5-6,9-11H,7-8,12H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 399.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 53089926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).