ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate

C15H19NO2 — CID 145445804

IUPACethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
SMILESCC.CCOC(=O)/C=C/c1cc2ccccc2[nH]1
InChIInChI=1S/C13H13NO2.C2H6/c1-2-16-13(15)8-7-11-9-10-5-3-4-6-12(10)14-11;1-2/h3-9,14H,2H2,1H3;1-2H3/b8-7+;
InChIKeyIKICXFYJZOBFBB-USRGLUTNSA-N
MW245.32 g/mol
LogP3.77
Rot. Bonds3

About ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate

ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate (PubChem CID 145445804) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
PubChem CID145445804
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
SMILESCC.CCOC(=O)/C=C/c1cc2ccccc2[nH]1
InChIInChI=1S/C13H13NO2.C2H6/c1-2-16-13(15)8-7-11-9-10-5-3-4-6-12(10)14-11;1-2/h3-9,14H,2H2,1H3;1-2H3/b8-7+;
InChIKeyIKICXFYJZOBFBB-USRGLUTNSA-N
XLogP3.77
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.77
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

ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
CID 24741227
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethane;[(E)-3-(1H-indol-2-yl)prop-2-enyl] acetate
CID 143581966
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate
CID 132942639
ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
CID 170872119
2-(4-methoxypenta-1,4-dienyl)-1H-indole
CID 142763611
ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
CID 59523479
(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
CID 19610387

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate?
The IUPAC name of ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate (CID 145445804) is ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate.
What is the SMILES notation for ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate?
The canonical SMILES for ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate is CC.CCOC(=O)/C=C/c1cc2ccccc2[nH]1.
What is the InChIKey of ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate?
The InChIKey is IKICXFYJZOBFBB-USRGLUTNSA-N. The full InChI is InChI=1S/C13H13NO2.C2H6/c1-2-16-13(15)8-7-11-9-10-5-3-4-6-12(10)14-11;1-2/h3-9,14H,2H2,1H3;1-2H3/b8-7+;.
What are the key properties of ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate?
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate is sourced from PubChem (CID 145445804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).