(2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid

C20H16N3O3+ — CID 138963543

IUPAC(2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC/[N+]1=C1/c2ccccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C20H15N3O3/c24-19-12-6-1-3-8-14(12)21-18-17(22-11-5-10-16(22)20(25)26)13-7-2-4-9-15(13)23(18)19/h1-4,6-9,16H,5,10-11H2/p+1/t16-/m0/s1
InChIKeyVQBNLUZYZMMTLV-INIZCTEOSA-O
MW346.37 g/mol
LogP1.80
Rot. Bonds1

About (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid

(2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 138963543) has the molecular formula C20H16N3O3+ and a molecular weight of 346.37 g/mol. Its IUPAC name is (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid
PubChem CID138963543
Molecular FormulaC20H16N3O3+
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name(2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC/[N+]1=C1/c2ccccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C20H15N3O3/c24-19-12-6-1-3-8-14(12)21-18-17(22-11-5-10-16(22)20(25)26)13-7-2-4-9-15(13)23(18)19/h1-4,6-9,16H,5,10-11H2/p+1/t16-/m0/s1
InChIKeyVQBNLUZYZMMTLV-INIZCTEOSA-O
XLogP1.80
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-(2-hydroxyphenyl)quinazolin-4-one
CID 716325
(7R)-7-hydroxy-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
CID 162931041
6-methoxyiminoindolo[2,1-b]quinazolin-12-one
CID 73349845
(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione
CID 101260426
3-cyclopentyl-2-[2-[(E)-2-phenylethenyl]phenyl]quinazolin-4-one
CID 118735055
(6,12-dioxoindolo[2,1-b]quinazolin-2-yl)phosphonic acid
CID 67774120
3-[2-(1H-benzimidazol-2-yl)phenyl]-2-methylquinazolin-4-one
CID 71327930
3-(5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl)propanamide
CID 162887957
6-cyclopentyl-6-hydroxyindolo[2,1-b]quinazolin-12-one
CID 135029602
6,12-dioxoindolo[2,1-b]quinazoline-2-carbaldehyde
CID 166441954
CID 131876705
CID 131876705
3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
CID 1417209

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid (CID 138963543) is (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid is O=C(O)[C@@H]1CCC/[N+]1=C1/c2ccccc2-n2c1nc1ccccc1c2=O.
What is the InChIKey of (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is VQBNLUZYZMMTLV-INIZCTEOSA-O. The full InChI is InChI=1S/C20H15N3O3/c24-19-12-6-1-3-8-14(12)21-18-17(22-11-5-10-16(22)20(25)26)13-7-2-4-9-15(13)23(18)19/h1-4,6-9,16H,5,10-11H2/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 346.37 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 138963543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).