2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H26N2O6 — CID 10006086

IUPAC2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C29H26N2O6/c1-35-22-10-6-20(7-11-22)17-31(28(32)13-9-19-8-12-26-27(14-19)37-18-36-26)25(29(33)34)15-21-16-30-24-5-3-2-4-23(21)24/h2-14,16,25,30H,15,17-18H2,1H3,(H,33,34)/b13-9+
InChIKeyNEOHGZSHDFLGNS-UKTHLTGXSA-N
MW498.54 g/mol
LogP4.64
Rot. Bonds9

About 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10006086) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10006086
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C29H26N2O6/c1-35-22-10-6-20(7-11-22)17-31(28(32)13-9-19-8-12-26-27(14-19)37-18-36-26)25(29(33)34)15-21-16-30-24-5-3-2-4-23(21)24/h2-14,16,25,30H,15,17-18H2,1H3,(H,33,34)/b13-9+
InChIKeyNEOHGZSHDFLGNS-UKTHLTGXSA-N
XLogP4.64
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10006086) is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NEOHGZSHDFLGNS-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-35-22-10-6-20(7-11-22)17-31(28(32)13-9-19-8-12-26-27(14-19)37-18-36-26)25(29(33)34)15-21-16-30-24-5-3-2-4-23(21)24/h2-14,16,25,30H,15,17-18H2,1H3,(H,33,34)/b13-9+.
What are the key properties of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 498.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(4-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10006086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).