2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate

C26H34N4O4 — CID 162676568

IUPAC2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC(C)=O)cc32)c1C
InChIInChI=1S/C26H34N4O4/c1-6-30(7-2)12-11-27-26(33)24-16(3)23(28-17(24)4)15-21-20-14-19(10-13-34-18(5)31)8-9-22(20)29-25(21)32/h8-9,14-15,28H,6-7,10-13H2,1-5H3,(H,27,33)(H,29,32)/b21-15-
InChIKeyNICPYYDKEPDTPW-QNGOZBTKSA-N
MW466.58 g/mol
LogP3.30
Rot. Bonds10

About 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate

2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate (PubChem CID 162676568) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate
PubChem CID162676568
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC(C)=O)cc32)c1C
InChIInChI=1S/C26H34N4O4/c1-6-30(7-2)12-11-27-26(33)24-16(3)23(28-17(24)4)15-21-20-14-19(10-13-34-18(5)31)8-9-22(20)29-25(21)32/h8-9,14-15,28H,6-7,10-13H2,1-5H3,(H,27,33)(H,29,32)/b21-15-
InChIKeyNICPYYDKEPDTPW-QNGOZBTKSA-N
XLogP3.30
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate?
The IUPAC name of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate (CID 162676568) is 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate.
What is the SMILES notation for 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate?
The canonical SMILES for 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC(C)=O)cc32)c1C.
What is the InChIKey of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate?
The InChIKey is NICPYYDKEPDTPW-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-6-30(7-2)12-11-27-26(33)24-16(3)23(28-17(24)4)15-21-20-14-19(10-13-34-18(5)31)8-9-22(20)29-25(21)32/h8-9,14-15,28H,6-7,10-13H2,1-5H3,(H,27,33)(H,29,32)/b21-15-.
What are the key properties of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate?
2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate has a molecular weight of 466.58 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl acetate is sourced from PubChem (CID 162676568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).