[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate

C17H16N2O3 — CID 56932526

IUPAC[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C17H16N2O3/c1-2-4-16(20)22-12-6-7-15-13(10-12)14(17(21)19-15)9-11-5-3-8-18-11/h3,5-10,18H,2,4H2,1H3,(H,19,21)/b14-9-
InChIKeyBKCBXWHREYQMAE-ZROIWOOFSA-N
MW296.33 g/mol
LogP3.21
Rot. Bonds4

About [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate

[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate (PubChem CID 56932526) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
PubChem CID56932526
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C17H16N2O3/c1-2-4-16(20)22-12-6-7-15-13(10-12)14(17(21)19-15)9-11-5-3-8-18-11/h3,5-10,18H,2,4H2,1H3,(H,19,21)/b14-9-
InChIKeyBKCBXWHREYQMAE-ZROIWOOFSA-N
XLogP3.21
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
CID 57055183
2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
CID 57110227
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 177494788
(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10268240
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
(3Z)-5-(2-methylpyrazol-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 46233106
5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592069
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
N-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]-3-piperidin-3-ylpropanamide
CID 57007564
1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
CID 140665483
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate?
The IUPAC name of [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate (CID 56932526) is [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate is CCCC(=O)Oc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2.
What is the InChIKey of [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate?
The InChIKey is BKCBXWHREYQMAE-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-4-16(20)22-12-6-7-15-13(10-12)14(17(21)19-15)9-11-5-3-8-18-11/h3,5-10,18H,2,4H2,1H3,(H,19,21)/b14-9-.
What are the key properties of [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate?
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate has a molecular weight of 296.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate is sourced from PubChem (CID 56932526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).