N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide

C29H38N4O4 — CID 44503720

About N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide

N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 44503720) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide
• PubChem CID: 44503720
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O
• InChI: InChI=1S/C29H38N4O4/c1-19-15-33(20(2)18-34)29(36)14-21-12-23(10-11-26(21)37-27(19)17-31(3)4)30-28(35)13-22-16-32(5)25-9-7-6-8-24(22)25/h6-12,16,19-20,27,34H,13-15,17-18H2,1-5H3,(H,30,35)/t19-,20+,27-/m0/s1
• InChIKey: STGWCSQNSTYFHE-VKIDHGPPSA-N
• XLogP: 3.07
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide?

The IUPAC name of N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide (CID 44503720) is N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide.

What is the SMILES notation for N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide?

The canonical SMILES for N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O.

What is the InChIKey of N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide?

The InChIKey is STGWCSQNSTYFHE-VKIDHGPPSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-19-15-33(20(2)18-34)29(36)14-21-12-23(10-11-26(21)37-27(19)17-31(3)4)30-28(35)13-22-16-32(5)25-9-7-6-8-24(22)25/h6-12,16,19-20,27,34H,13-15,17-18H2,1-5H3,(H,30,35)/t19-,20+,27-/m0/s1.

What are the key properties of N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide?

N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 506.65 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 44503720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).