(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid

C18H16N2O3 — CID 23301510

IUPAC(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
SMILESO=C1Nc2cccc(C(=O)O)c2/C1=C/c1cc2c([nH]1)CCCC2
InChIInChI=1S/C18H16N2O3/c21-17-13(9-11-8-10-4-1-2-6-14(10)19-11)16-12(18(22)23)5-3-7-15(16)20-17/h3,5,7-9,19H,1-2,4,6H2,(H,20,21)(H,22,23)/b13-9-
InChIKeyQRJSLRZVSLESER-LCYFTJDESA-N
MW308.34 g/mol
LogP3.08
Rot. Bonds2

About (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid

(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid (PubChem CID 23301510) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
PubChem CID23301510
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
SMILESO=C1Nc2cccc(C(=O)O)c2/C1=C/c1cc2c([nH]1)CCCC2
InChIInChI=1S/C18H16N2O3/c21-17-13(9-11-8-10-4-1-2-6-14(10)19-11)16-12(18(22)23)5-3-7-15(16)20-17/h3,5,7-9,19H,1-2,4,6H2,(H,20,21)(H,22,23)/b13-9-
InChIKeyQRJSLRZVSLESER-LCYFTJDESA-N
XLogP3.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
CID 177410652
6-hydroxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 54408582
5-methoxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57324222
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57167088
N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 5309
(3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 22561776
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]-1H-indol-2-one
CID 70338111
ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 67281447
3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
CID 5329163
(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
CID 127036917
4,6-dimethyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57035975

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid?
The IUPAC name of (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid (CID 23301510) is (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid.
What is the SMILES notation for (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid?
The canonical SMILES for (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid is O=C1Nc2cccc(C(=O)O)c2/C1=C/c1cc2c([nH]1)CCCC2.
What is the InChIKey of (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid?
The InChIKey is QRJSLRZVSLESER-LCYFTJDESA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17-13(9-11-8-10-4-1-2-6-14(10)19-11)16-12(18(22)23)5-3-7-15(16)20-17/h3,5,7-9,19H,1-2,4,6H2,(H,20,21)(H,22,23)/b13-9-.
What are the key properties of (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid?
(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid is sourced from PubChem (CID 23301510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).