N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide

C27H25N3O5 — CID 4992805

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H25N3O5/c1-30(25(31)13-18-15-28-22-6-4-3-5-21(18)22)26(17-7-10-20(33-2)11-8-17)27(32)29-19-9-12-23-24(14-19)35-16-34-23/h3-12,14-15,26,28H,13,16H2,1-2H3,(H,29,32)
InChIKeyXKJZTTNNVBYRFQ-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.29
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 4992805) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide
PubChem CID4992805
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H25N3O5/c1-30(25(31)13-18-15-28-22-6-4-3-5-21(18)22)26(17-7-10-20(33-2)11-8-17)27(32)29-19-9-12-23-24(14-19)35-16-34-23/h3-12,14-15,26,28H,13,16H2,1-2H3,(H,29,32)
InChIKeyXKJZTTNNVBYRFQ-UHFFFAOYSA-N
XLogP4.29
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide (CID 4992805) is N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is XKJZTTNNVBYRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-30(25(31)13-18-15-28-22-6-4-3-5-21(18)22)26(17-7-10-20(33-2)11-8-17)27(32)29-19-9-12-23-24(14-19)35-16-34-23/h3-12,14-15,26,28H,13,16H2,1-2H3,(H,29,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 471.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4992805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).