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

C27H24INO2 — CID 166447258

IUPAC(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
SMILESCC(C)(O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3cc(I)ccc32)-c2ccccc21
InChIInChI=1S/C27H24INO2/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(28)13-14-22(20)29(24)25(27)30/h4-15,31H,16H2,1-3H3/t27-/m1/s1
InChIKeyQHJFVBJREWLXOG-HHHXNRCGSA-N
MW521.40 g/mol
LogP6.65
Rot. Bonds3

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

(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one (PubChem CID 166447258) has the molecular formula C27H24INO2 and a molecular weight of 521.40 g/mol. Its IUPAC name is (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
PubChem CID166447258
Molecular FormulaC27H24INO2
Molecular Weight521.40 g/mol
Exact Mass521.09
IUPAC Name(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
SMILESCC(C)(O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3cc(I)ccc32)-c2ccccc21
InChIInChI=1S/C27H24INO2/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(28)13-14-22(20)29(24)25(27)30/h4-15,31H,16H2,1-3H3/t27-/m1/s1
InChIKeyQHJFVBJREWLXOG-HHHXNRCGSA-N
XLogP6.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447255
(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447259
(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
CID 172557894
8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
CID 164708854
2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131870
(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one
CID 166447926
8-(10,10-dimethyl-5-phenylindeno[1,2-b]indol-8-yl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121275073
11,11-dimethyl-5,6,16,17-tetraphenyl-7,15-bis(4-phenylphenyl)-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 71142575
7,7-dimethyl-5-phenyl-2-(10-phenylanthracen-9-yl)indeno[2,1-b]carbazole
CID 144609405
3-iodo-9-phenylcarbazole
CID 11810740
N-[4-[5-[1-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-2,3-diphenylindol-5-yl]-2,3-diphenylindol-1-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 59184343
[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone
CID 70911979

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
The IUPAC name of (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one (CID 166447258) is (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one.
What is the SMILES notation for (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
The canonical SMILES for (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one is CC(C)(O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3cc(I)ccc32)-c2ccccc21.
What is the InChIKey of (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
The InChIKey is QHJFVBJREWLXOG-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24INO2/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(28)13-14-22(20)29(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)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one has a molecular weight of 521.40 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one is sourced from PubChem (CID 166447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).