(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one

C27H24N2O4 — CID 166447255

IUPAC(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one
SMILESCC(C)(O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3cc([N+](=O)[O-])ccc32)-c2ccccc21
InChIInChI=1S/C27H24N2O4/c1-26(2,31)16-27(3)21-12-8-7-11-19(21)24-23(17-9-5-4-6-10-17)20-15-18(29(32)33)13-14-22(20)28(24)25(27)30/h4-15,31H,16H2,1-3H3/t27-/m1/s1
InChIKeyDBZOTMJVPPGGRK-HHHXNRCGSA-N
MW440.50 g/mol
LogP5.96
Rot. Bonds4

About (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one

(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one (PubChem CID 166447255) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one
PubChem CID166447255
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one
SMILESCC(C)(O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3cc([N+](=O)[O-])ccc32)-c2ccccc21
InChIInChI=1S/C27H24N2O4/c1-26(2,31)16-27(3)21-12-8-7-11-19(21)24-23(17-9-5-4-6-10-17)20-15-18(29(32)33)13-14-22(20)28(24)25(27)30/h4-15,31H,16H2,1-3H3/t27-/m1/s1
InChIKeyDBZOTMJVPPGGRK-HHHXNRCGSA-N
XLogP5.96
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447258
(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
CID 172557894
(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447259
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
4-methyl-7-nitro-1-phenylspiro[cyclopenta[b]indole-3,9'-fluorene]
CID 71514633
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 71148613
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
8-(10,10-dimethyl-5-phenylindeno[1,2-b]indol-8-yl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121275073

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one?
The IUPAC name of (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one (CID 166447255) is (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one.
What is the SMILES notation for (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one?
The canonical SMILES for (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one is CC(C)(O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3cc([N+](=O)[O-])ccc32)-c2ccccc21.
What is the InChIKey of (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one?
The InChIKey is DBZOTMJVPPGGRK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-26(2,31)16-27(3)21-12-8-7-11-19(21)24-23(17-9-5-4-6-10-17)20-15-18(29(32)33)13-14-22(20)28(24)25(27)30/h4-15,31H,16H2,1-3H3/t27-/m1/s1.
What are the key properties of (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one?
(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one has a molecular weight of 440.50 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one is sourced from PubChem (CID 166447255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).