methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

C26H29N3O6 — CID 45165338

About methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate (PubChem CID 45165338) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• PubChem CID: 45165338
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• SMILES: COC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)c2cc3ccccc3[nH]2)CC1=O
• InChI: InChI=1S/C26H29N3O6/c1-33-20-8-5-6-18(12-20)17-35-21-14-28(11-10-25(31)34-2)24(30)16-29(15-21)26(32)23-13-19-7-3-4-9-22(19)27-23/h3-9,12-13,21,27H,10-11,14-17H2,1-2H3
• InChIKey: VKXRVAIAXYUFGX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 101.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?

The IUPAC name of methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate (CID 45165338) is methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate.

What is the SMILES notation for methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?

The canonical SMILES for methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CC(OCc2cccc(OC)c2)CN(C(=O)c2cc3ccccc3[nH]2)CC1=O.

What is the InChIKey of methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?

The InChIKey is VKXRVAIAXYUFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-33-20-8-5-6-18(12-20)17-35-21-14-28(11-10-25(31)34-2)24(30)16-29(15-21)26(32)23-13-19-7-3-4-9-22(19)27-23/h3-9,12-13,21,27H,10-11,14-17H2,1-2H3.

What are the key properties of methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate?

methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate has a molecular weight of 479.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 45165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).