1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

C26H26N4O3 — CID 166231822

IUPAC1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN1C(=O)COc2cc(NC(=O)NCc3ccc(CN4CCc5ccccc54)cc3)ccc21
InChIInChI=1S/C26H26N4O3/c1-29-23-11-10-21(14-24(23)33-17-25(29)31)28-26(32)27-15-18-6-8-19(9-7-18)16-30-13-12-20-4-2-3-5-22(20)30/h2-11,14H,12-13,15-17H2,1H3,(H2,27,28,32)
InChIKeyKPAJEULTOSMVFQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.93
Rot. Bonds5

About 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (PubChem CID 166231822) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
PubChem CID166231822
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN1C(=O)COc2cc(NC(=O)NCc3ccc(CN4CCc5ccccc54)cc3)ccc21
InChIInChI=1S/C26H26N4O3/c1-29-23-11-10-21(14-24(23)33-17-25(29)31)28-26(32)27-15-18-6-8-19(9-7-18)16-30-13-12-20-4-2-3-5-22(20)30/h2-11,14H,12-13,15-17H2,1H3,(H2,27,28,32)
InChIKeyKPAJEULTOSMVFQ-UHFFFAOYSA-N
XLogP3.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-imidazo[1,2-a]pyridin-7-ylurea
CID 167754978
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 55678782
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125161646
1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125444687
1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 72901459
(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125438522
7-[2-(1-acetyl-2,3-dihydroindol-6-yl)hydrazinyl]-4-methyl-1,4-benzoxazin-3-one
CID 66887314
7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668
1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 53090017

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (CID 166231822) is 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is CN1C(=O)COc2cc(NC(=O)NCc3ccc(CN4CCc5ccccc54)cc3)ccc21.
What is the InChIKey of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The InChIKey is KPAJEULTOSMVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-29-23-11-10-21(14-24(23)33-17-25(29)31)28-26(32)27-15-18-6-8-19(9-7-18)16-30-13-12-20-4-2-3-5-22(20)30/h2-11,14H,12-13,15-17H2,1H3,(H2,27,28,32).
What are the key properties of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea has a molecular weight of 442.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 166231822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).