ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C21H26N2O4 — CID 160872635

IUPACethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCC.COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C=CCOCCO)c21
InChIInChI=1S/C19H20N2O4.C2H6/c1-24-17-7-8-20-16(17)12-14-18-13(5-3-10-25-11-9-22)4-2-6-15(18)21-19(14)23;1-2/h2-8,12,20,22H,9-11H2,1H3,(H,21,23);1-2H3/b5-3?,14-12-;
InChIKeySLYMQHMDXVEZQY-SWDSXVEMSA-N
MW370.45 g/mol
LogP3.56
Rot. Bonds7

About ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 160872635) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Nameethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID160872635
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCC.COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C=CCOCCO)c21
InChIInChI=1S/C19H20N2O4.C2H6/c1-24-17-7-8-20-16(17)12-14-18-13(5-3-10-25-11-9-22)4-2-6-15(18)21-19(14)23;1-2/h2-8,12,20,22H,9-11H2,1H3,(H,21,23);1-2H3/b5-3?,14-12-;
InChIKeySLYMQHMDXVEZQY-SWDSXVEMSA-N
XLogP3.56
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 160872635) is ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is CC.COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C=CCOCCO)c21.
What is the InChIKey of ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is SLYMQHMDXVEZQY-SWDSXVEMSA-N. The full InChI is InChI=1S/C19H20N2O4.C2H6/c1-24-17-7-8-20-16(17)12-14-18-13(5-3-10-25-11-9-22)4-2-6-15(18)21-19(14)23;1-2/h2-8,12,20,22H,9-11H2,1H3,(H,21,23);1-2H3/b5-3?,14-12-;.
What are the key properties of ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 370.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 160872635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).