(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C18H14N2O2S — CID 177494788

IUPAC(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(O)c3cccs3)cc2/C1=C\c1ccc[nH]1
InChIInChI=1S/C18H14N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,17,19,21H,(H,20,22)/b14-10+
InChIKeyDFKYHHCMFRBWRU-GXDHUFHOSA-N
MW322.39 g/mol
LogP3.65
Rot. Bonds3

About (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 177494788) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID177494788
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(O)c3cccs3)cc2/C1=C\c1ccc[nH]1
InChIInChI=1S/C18H14N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,17,19,21H,(H,20,22)/b14-10+
InChIKeyDFKYHHCMFRBWRU-GXDHUFHOSA-N
XLogP3.65
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 177494788) is (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(C(O)c3cccs3)cc2/C1=C\c1ccc[nH]1.
What is the InChIKey of (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is DFKYHHCMFRBWRU-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,17,19,21H,(H,20,22)/b14-10+.
What are the key properties of (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 322.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 177494788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).