4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H25N3O3 — CID 42897587

IUPAC4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)Oc2ccccc21
InChIInChI=1S/C27H25N3O3/c1-18(31)30-17-26(33-25-14-8-7-13-24(25)30)27(32)29-15-21(19-9-3-2-4-10-19)22-16-28-23-12-6-5-11-20(22)23/h2-14,16,21,26,28H,15,17H2,1H3,(H,29,32)
InChIKeyRMRJQAZUJBJWNP-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.23
Rot. Bonds5

About 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42897587) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42897587
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)Oc2ccccc21
InChIInChI=1S/C27H25N3O3/c1-18(31)30-17-26(33-25-14-8-7-13-24(25)30)27(32)29-15-21(19-9-3-2-4-10-19)22-16-28-23-12-6-5-11-20(22)23/h2-14,16,21,26,28H,15,17H2,1H3,(H,29,32)
InChIKeyRMRJQAZUJBJWNP-UHFFFAOYSA-N
XLogP4.23
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41119137
(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51889171
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92815027
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 38159215
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
CID 4835102
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 22107866

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42897587) is 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RMRJQAZUJBJWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18(31)30-17-26(33-25-14-8-7-13-24(25)30)27(32)29-15-21(19-9-3-2-4-10-19)22-16-28-23-12-6-5-11-20(22)23/h2-14,16,21,26,28H,15,17H2,1H3,(H,29,32).
What are the key properties of 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42897587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).