ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate

C20H19NO2 — CID 135019342

IUPACethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H19NO2/c1-3-23-18(22)13-14(2)19-16-11-7-8-12-17(16)21-20(19)15-9-5-4-6-10-15/h4-13,21H,3H2,1-2H3/b14-13+
InChIKeyUDLXICWDWIPYDP-BUHFOSPRSA-N
MW305.38 g/mol
LogP4.80
Rot. Bonds4

About ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate

ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate (PubChem CID 135019342) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
PubChem CID135019342
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Nameethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H19NO2/c1-3-23-18(22)13-14(2)19-16-11-7-8-12-17(16)21-20(19)15-9-5-4-6-10-15/h4-13,21H,3H2,1-2H3/b14-13+
InChIKeyUDLXICWDWIPYDP-BUHFOSPRSA-N
XLogP4.80
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Luzindole
CID 122162
Ethyl 2-cyano-3-(1H-indol-3-yl)acrylate
CID 688356
Indoleacrylic acid
CID 15030923
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 137445404
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445414
(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534499
N-(2-(9H-Carbazol-1-yl)phenyl)acetamide
CID 135397654
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 122192190
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 162670972
N-(9-ethylcarbazol-3-yl)-6-oxopyran-3-carboxamide
CID 1932508
4,6-dimethyl-5-{[1-(propan-2-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2H-pyran-2-one
CID 3954409
N-[2-(2-phenyl-1H-indol-3-yl)ethyl]acetamide
CID 4715058

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate (CID 135019342) is ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate is CCOC(=O)/C=C(\C)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate?
The InChIKey is UDLXICWDWIPYDP-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-23-18(22)13-14(2)19-16-11-7-8-12-17(16)21-20(19)15-9-5-4-6-10-15/h4-13,21H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate?
ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate has a molecular weight of 305.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate is sourced from PubChem (CID 135019342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).