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

C18H16N2O3 — CID 177410652

IUPAC(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2/C1=C\c1cc2c([nH]1)CCCC2
InChIInChI=1S/C18H16N2O3/c21-17-14(9-12-7-10-3-1-2-4-15(10)19-12)13-8-11(18(22)23)5-6-16(13)20-17/h5-9,19H,1-4H2,(H,20,21)(H,22,23)/b14-9+
InChIKeyCKNQIKAQBWDTIP-NTEUORMPSA-N
MW308.34 g/mol
LogP3.08
Rot. Bonds2

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

(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid (PubChem CID 177410652) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
PubChem CID177410652
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2/C1=C\c1cc2c([nH]1)CCCC2
InChIInChI=1S/C18H16N2O3/c21-17-14(9-12-7-10-3-1-2-4-15(10)19-12)13-8-11(18(22)23)5-6-16(13)20-17/h5-9,19H,1-4H2,(H,20,21)(H,22,23)/b14-9+
InChIKeyCKNQIKAQBWDTIP-NTEUORMPSA-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

5-methoxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57324222
6-hydroxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 54408582
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57167088
(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
CID 23301510
N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 5309
2-oxo-3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indole-5-carboxylic acid
CID 57188893
2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
CID 57065805
(3E)-3-[(3-fluorophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 112979206
(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
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid
CID 57097106
5-ethyl-3-[(3-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57029849

Frequently Asked Questions

What is the IUPAC name of (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid?
The IUPAC name of (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid (CID 177410652) is (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid?
The canonical SMILES for (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid is O=C1Nc2ccc(C(=O)O)cc2/C1=C\c1cc2c([nH]1)CCCC2.
What is the InChIKey of (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid?
The InChIKey is CKNQIKAQBWDTIP-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17-14(9-12-7-10-3-1-2-4-15(10)19-12)13-8-11(18(22)23)5-6-16(13)20-17/h5-9,19H,1-4H2,(H,20,21)(H,22,23)/b14-9+.
What are the key properties of (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid?
(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-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 (3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 177410652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).