(3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate

C27H26N2O5 — CID 90939123

IUPAC(3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc3cc(CC(C(N)=O)c4ccccc4)[nH]c3c2)cc1OC
InChIInChI=1S/C27H26N2O5/c1-32-24-11-8-17(12-25(24)33-2)16-34-27(31)20-10-9-19-13-21(29-23(19)14-20)15-22(26(28)30)18-6-4-3-5-7-18/h3-14,22,29H,15-16H2,1-2H3,(H2,28,30)
InChIKeyHDLGNEABBZPLTC-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.35
Rot. Bonds9

About (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate

(3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate (PubChem CID 90939123) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate
PubChem CID90939123
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc3cc(CC(C(N)=O)c4ccccc4)[nH]c3c2)cc1OC
InChIInChI=1S/C27H26N2O5/c1-32-24-11-8-17(12-25(24)33-2)16-34-27(31)20-10-9-19-13-21(29-23(19)14-20)15-22(26(28)30)18-6-4-3-5-7-18/h3-14,22,29H,15-16H2,1-2H3,(H2,28,30)
InChIKeyHDLGNEABBZPLTC-UHFFFAOYSA-N
XLogP4.35
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
2-phenyl-4-(3,4,5-trimethoxyphenyl)butanamide
CID 175712395
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
ethyl 2-heptyl-1H-indole-6-carboxylate
CID 12799931
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate (CID 90939123) is (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate is COc1ccc(COC(=O)c2ccc3cc(CC(C(N)=O)c4ccccc4)[nH]c3c2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate?
The InChIKey is HDLGNEABBZPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-24-11-8-17(12-25(24)33-2)16-34-27(31)20-10-9-19-13-21(29-23(19)14-20)15-22(26(28)30)18-6-4-3-5-7-18/h3-14,22,29H,15-16H2,1-2H3,(H2,28,30).
What are the key properties of (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate?
(3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 2-(3-amino-3-oxo-2-phenylpropyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 90939123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).