1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea

C21H24N4O3 — CID 72901459

IUPAC1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCC1Oc2ccc(NC(=O)NCCN3CCc4ccccc43)cc2N(C)C1=O
InChIInChI=1S/C21H24N4O3/c1-14-20(26)24(2)18-13-16(7-8-19(18)28-14)23-21(27)22-10-12-25-11-9-15-5-3-4-6-17(15)25/h3-8,13-14H,9-12H2,1-2H3,(H2,22,23,27)
InChIKeyNCEAZAQLBKFEBD-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.61
Rot. Bonds4

About 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea

1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea (PubChem CID 72901459) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
PubChem CID72901459
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCC1Oc2ccc(NC(=O)NCCN3CCc4ccccc43)cc2N(C)C1=O
InChIInChI=1S/C21H24N4O3/c1-14-20(26)24(2)18-13-16(7-8-19(18)28-14)23-21(27)22-10-12-25-11-9-15-5-3-4-6-17(15)25/h3-8,13-14H,9-12H2,1-2H3,(H2,22,23,27)
InChIKeyNCEAZAQLBKFEBD-UHFFFAOYSA-N
XLogP2.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea with MolForge

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Related Compounds

1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
5-[2-(2,3-dihydroindol-1-yl)ethylcarbamoylamino]-2-methoxy-N,N-dimethylbenzamide
CID 74248773
1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 72907878
methyl N-[4-[3-(2,3-dihydroindol-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 71893155
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126442455
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 131895985
2-(2-chlorophenyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778210
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 73052052
1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea
CID 126426703
1-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 131904163

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea (CID 72901459) is 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea is CC1Oc2ccc(NC(=O)NCCN3CCc4ccccc43)cc2N(C)C1=O.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The InChIKey is NCEAZAQLBKFEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-20(26)24(2)18-13-16(7-8-19(18)28-14)23-21(27)22-10-12-25-11-9-15-5-3-4-6-17(15)25/h3-8,13-14H,9-12H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea?
1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea has a molecular weight of 380.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 72901459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).