[3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium

C30H32N5O5+ — CID 58066511

About [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium

[3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium (PubChem CID 58066511) has the molecular formula C30H32N5O5+ and a molecular weight of 542.62 g/mol. Its IUPAC name is [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
• PubChem CID: 58066511
• Molecular Formula: C30H32N5O5+
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
• SMILES: COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CC1=Cc2ccccc2C1
• InChI: InChI=1S/C30H31N5O5/c1-37-26-10-9-21(25-17-32-34-35(25)22-15-27(38-2)29(40-4)28(16-22)39-3)14-24(26)33-30(36)23(31)13-18-11-19-7-5-6-8-20(19)12-18/h5-11,14-17,23H,12-13,31H2,1-4H3,(H,33,36)/p+1
• InChIKey: WDXWMGYHIWUNGW-UHFFFAOYSA-O
• XLogP: 3.55
• TPSA: 124.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?

The IUPAC name of [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium (CID 58066511) is [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium.

What is the SMILES notation for [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?

The canonical SMILES for [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CC1=Cc2ccccc2C1.

What is the InChIKey of [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?

The InChIKey is WDXWMGYHIWUNGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31N5O5/c1-37-26-10-9-21(25-17-32-34-35(25)22-15-27(38-2)29(40-4)28(16-22)39-3)14-24(26)33-30(36)23(31)13-18-11-19-7-5-6-8-20(19)12-18/h5-11,14-17,23H,12-13,31H2,1-4H3,(H,33,36)/p+1.

What are the key properties of [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?

[3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium has a molecular weight of 542.62 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 58066511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).