amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate

C19H18N2O3 — CID 58460253

IUPACamino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate
SMILESCOc1ccc(Cn2ccc3cccc(/C=C/C(=O)ON)c32)cc1
InChIInChI=1S/C19H18N2O3/c1-23-17-8-5-14(6-9-17)13-21-12-11-16-4-2-3-15(19(16)21)7-10-18(22)24-20/h2-12H,13,20H2,1H3/b10-7+
InChIKeyNAJJPSGMOGHEJC-JXMROGBWSA-N
MW322.36 g/mol
LogP3.13
Rot. Bonds5

About amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate

amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate (PubChem CID 58460253) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate
PubChem CID58460253
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Nameamino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate
SMILESCOc1ccc(Cn2ccc3cccc(/C=C/C(=O)ON)c32)cc1
InChIInChI=1S/C19H18N2O3/c1-23-17-8-5-14(6-9-17)13-21-12-11-16-4-2-3-15(19(16)21)7-10-18(22)24-20/h2-12H,13,20H2,1H3/b10-7+
InChIKeyNAJJPSGMOGHEJC-JXMROGBWSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]indol-7-amine
CID 114935856
amino 3-(1-benzylindol-5-yl)prop-2-enoate
CID 76793084
ethanol;ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoate;(E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 159829005
bis(amino 1-benzylindole-5-carboxylate);amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate
CID 160937252
2-(7-methoxyindol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39348357
2-(4-methoxyphenyl)ethyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845885
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
1-[(3-methoxyphenyl)methyl]-7-methylindole
CID 123473530
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(E)-3-(2-chloro-3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 45051346

Frequently Asked Questions

What is the IUPAC name of amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate?
The IUPAC name of amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate (CID 58460253) is amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate.
What is the SMILES notation for amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate?
The canonical SMILES for amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate is COc1ccc(Cn2ccc3cccc(/C=C/C(=O)ON)c32)cc1.
What is the InChIKey of amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate?
The InChIKey is NAJJPSGMOGHEJC-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-17-8-5-14(6-9-17)13-21-12-11-16-4-2-3-15(19(16)21)7-10-18(22)24-20/h2-12H,13,20H2,1H3/b10-7+.
What are the key properties of amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate?
amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate is sourced from PubChem (CID 58460253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).