5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid

C19H17N3O4 — CID 73432451

IUPAC5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc(N)c(C#CCCC(=O)O)c21
InChIInChI=1S/C19H17N3O4/c1-26-16-8-9-21-15(16)10-12-18-11(4-2-3-5-17(23)24)13(20)6-7-14(18)22-19(12)25/h6-10,21H,3,5,20H2,1H3,(H,22,25)(H,23,24)
InChIKeyBPYCJQTWXFXAHB-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.31
Rot. Bonds4

About 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid

5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid (PubChem CID 73432451) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
PubChem CID73432451
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc(N)c(C#CCCC(=O)O)c21
InChIInChI=1S/C19H17N3O4/c1-26-16-8-9-21-15(16)10-12-18-11(4-2-3-5-17(23)24)13(20)6-7-14(18)22-19(12)25/h6-10,21H,3,5,20H2,1H3,(H,22,25)(H,23,24)
InChIKeyBPYCJQTWXFXAHB-UHFFFAOYSA-N
XLogP2.31
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid?
The IUPAC name of 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid (CID 73432451) is 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid.
What is the SMILES notation for 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid?
The canonical SMILES for 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid is COc1cc[nH]c1C=C1C(=O)Nc2ccc(N)c(C#CCCC(=O)O)c21.
What is the InChIKey of 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid?
The InChIKey is BPYCJQTWXFXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-16-8-9-21-15(16)10-12-18-11(4-2-3-5-17(23)24)13(20)6-7-14(18)22-19(12)25/h6-10,21H,3,5,20H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid?
5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid is sourced from PubChem (CID 73432451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).