2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid

C17H11N3O6 — CID 132552073

IUPAC2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid
SMILESO=C(O)C[C@]1(O)c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C17H11N3O6/c21-14(22)8-17(24)11-7-9(20(25)26)5-6-13(11)19-15(23)10-3-1-2-4-12(10)18-16(17)19/h1-7,24H,8H2,(H,21,22)/t17-/m0/s1
InChIKeyDROVBPNDOIVELH-KRWDZBQOSA-N
MW353.29 g/mol
LogP1.32
Rot. Bonds3

About 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid

2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid (PubChem CID 132552073) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid
PubChem CID132552073
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid
SMILESO=C(O)C[C@]1(O)c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C17H11N3O6/c21-14(22)8-17(24)11-7-9(20(25)26)5-6-13(11)19-15(23)10-3-1-2-4-12(10)18-16(17)19/h1-7,24H,8H2,(H,21,22)/t17-/m0/s1
InChIKeyDROVBPNDOIVELH-KRWDZBQOSA-N
XLogP1.32
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6R)-6-hydroxy-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid
CID 132520591
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
6-hydroxy-6-(2-phenylethyl)indolo[2,1-b]quinazolin-12-one
CID 162416327
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 41408572
5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 71710572
(1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 98223465
5-(2-methoxy-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 71710549
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
(3aS,4S,8aS,8bR)-2-(2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98656067
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
8-chloro-6-hydroxy-6-(2-phenylethynyl)indolo[2,1-b]quinazolin-12-one
CID 162416316
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid (CID 132552073) is 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid is O=C(O)C[C@]1(O)c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O.
What is the InChIKey of 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid?
The InChIKey is DROVBPNDOIVELH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H11N3O6/c21-14(22)8-17(24)11-7-9(20(25)26)5-6-13(11)19-15(23)10-3-1-2-4-12(10)18-16(17)19/h1-7,24H,8H2,(H,21,22)/t17-/m0/s1.
What are the key properties of 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid?
2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid has a molecular weight of 353.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-hydroxy-8-nitro-12-oxoindolo[2,1-b]quinazolin-6-yl]acetic acid is sourced from PubChem (CID 132552073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).