(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C21H14N2O2 — CID 10268240

IUPAC(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C#Cc3cccc(O)c3)cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C21H14N2O2/c24-17-5-1-3-14(11-17)6-7-15-8-9-20-18(12-15)19(21(25)23-20)13-16-4-2-10-22-16/h1-5,8-13,22,24H,(H,23,25)/b19-13-
InChIKeyUMVXEEDGNPDOFC-UYRXBGFRSA-N
MW326.36 g/mol
LogP3.61
Rot. Bonds1

About (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 10268240) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID10268240
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C#Cc3cccc(O)c3)cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C21H14N2O2/c24-17-5-1-3-14(11-17)6-7-15-8-9-20-18(12-15)19(21(25)23-20)13-16-4-2-10-22-16/h1-5,8-13,22,24H,(H,23,25)/b19-13-
InChIKeyUMVXEEDGNPDOFC-UYRXBGFRSA-N
XLogP3.61
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 10268240) is (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(C#Cc3cccc(O)c3)cc2/C1=C/c1ccc[nH]1.
What is the InChIKey of (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is UMVXEEDGNPDOFC-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H14N2O2/c24-17-5-1-3-14(11-17)6-7-15-8-9-20-18(12-15)19(21(25)23-20)13-16-4-2-10-22-16/h1-5,8-13,22,24H,(H,23,25)/b19-13-.
What are the key properties of (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 326.36 g/mol, XLogP of 3.61, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 10268240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).