4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C20H13N3O — CID 54260131

IUPAC4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESC#Cc1c(-c2ccccn2)ccc2c1C(=Cc1ccc[nH]1)C(=O)N2
InChIInChI=1S/C20H13N3O/c1-2-14-15(17-7-3-4-10-22-17)8-9-18-19(14)16(20(24)23-18)12-13-6-5-11-21-13/h1,3-12,21H,(H,23,24)
InChIKeyRCXLFAHJNFIWIN-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.55
Rot. Bonds2

About 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 54260131) has the molecular formula C20H13N3O and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID54260131
Molecular FormulaC20H13N3O
Molecular Weight311.34 g/mol
Exact Mass311.11
IUPAC Name4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESC#Cc1c(-c2ccccn2)ccc2c1C(=Cc1ccc[nH]1)C(=O)N2
InChIInChI=1S/C20H13N3O/c1-2-14-15(17-7-3-4-10-22-17)8-9-18-19(14)16(20(24)23-18)12-13-6-5-11-21-13/h1,3-12,21H,(H,23,24)
InChIKeyRCXLFAHJNFIWIN-UHFFFAOYSA-N
XLogP3.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
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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Related Compounds

(3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-pyrrolo[3,2-b]pyridin-2-one
CID 66556399
3-pyridin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 139942560
(3Z)-4-(3-chlorophenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 59971441
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
(3Z)-5-(2-methylpyrazol-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 46233106
2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
CID 57110227
(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10268240
5-oxo-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 74013405
3-pyrazin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 152768318
(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one
CID 67591615
5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592069
6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 66675409

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 54260131) is 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is C#Cc1c(-c2ccccn2)ccc2c1C(=Cc1ccc[nH]1)C(=O)N2.
What is the InChIKey of 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is RCXLFAHJNFIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O/c1-2-14-15(17-7-3-4-10-22-17)8-9-18-19(14)16(20(24)23-18)12-13-6-5-11-21-13/h1,3-12,21H,(H,23,24).
What are the key properties of 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-pyridin-2-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 54260131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).