3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate

C18H15N3O4 — CID 59959884

IUPAC3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#CCOC(N)=O)c21
InChIInChI=1S/C18H15N3O4/c1-24-15-7-8-20-14(15)10-12-16-11(5-3-9-25-18(19)23)4-2-6-13(16)21-17(12)22/h2,4,6-8,10,20H,9H2,1H3,(H2,19,23)(H,21,22)/b12-10-
InChIKeyWJBZPYYVDNLKAV-BENRWUELSA-N
MW337.34 g/mol
LogP1.96
Rot. Bonds3

About 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate

3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate (PubChem CID 59959884) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate.

Molecular Properties

Compound Name3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
PubChem CID59959884
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#CCOC(N)=O)c21
InChIInChI=1S/C18H15N3O4/c1-24-15-7-8-20-14(15)10-12-16-11(5-3-9-25-18(19)23)4-2-6-13(16)21-17(12)22/h2,4,6-8,10,20H,9H2,1H3,(H2,19,23)(H,21,22)/b12-10-
InChIKeyWJBZPYYVDNLKAV-BENRWUELSA-N
XLogP1.96
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate?
The IUPAC name of 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate (CID 59959884) is 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate.
What is the SMILES notation for 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate?
The canonical SMILES for 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate is COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#CCOC(N)=O)c21.
What is the InChIKey of 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate?
The InChIKey is WJBZPYYVDNLKAV-BENRWUELSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-15-7-8-20-14(15)10-12-16-11(5-3-9-25-18(19)23)4-2-6-13(16)21-17(12)22/h2,4,6-8,10,20H,9H2,1H3,(H2,19,23)(H,21,22)/b12-10-.
What are the key properties of 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate?
3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate has a molecular weight of 337.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate is sourced from PubChem (CID 59959884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).