(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one

C23H27NO2 — CID 102586676

IUPAC(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one
SMILESCc1[nH]c2ccccc2c1[C@@H](CCc1ccccc1)CC(=O)C(C)(C)O
InChIInChI=1S/C23H27NO2/c1-16-22(19-11-7-8-12-20(19)24-16)18(15-21(25)23(2,3)26)14-13-17-9-5-4-6-10-17/h4-12,18,24,26H,13-15H2,1-3H3/t18-/m0/s1
InChIKeyNXROGVFCCSISAI-SFHVURJKSA-N
MW349.47 g/mol
LogP4.92
Rot. Bonds7

About (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one

(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one (PubChem CID 102586676) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one.

Molecular Properties

Compound Name(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one
PubChem CID102586676
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one
SMILESCc1[nH]c2ccccc2c1[C@@H](CCc1ccccc1)CC(=O)C(C)(C)O
InChIInChI=1S/C23H27NO2/c1-16-22(19-11-7-8-12-20(19)24-16)18(15-21(25)23(2,3)26)14-13-17-9-5-4-6-10-17/h4-12,18,24,26H,13-15H2,1-3H3/t18-/m0/s1
InChIKeyNXROGVFCCSISAI-SFHVURJKSA-N
XLogP4.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-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

4-(2-methyl-1H-indol-3-yl)octan-2-one
CID 102114646
2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole
CID 101392784
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404
2-methyl-2-(2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 113211551
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760

Frequently Asked Questions

What is the IUPAC name of (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one?
The IUPAC name of (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one (CID 102586676) is (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one.
What is the SMILES notation for (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one?
The canonical SMILES for (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one is Cc1[nH]c2ccccc2c1[C@@H](CCc1ccccc1)CC(=O)C(C)(C)O.
What is the InChIKey of (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one?
The InChIKey is NXROGVFCCSISAI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27NO2/c1-16-22(19-11-7-8-12-20(19)24-16)18(15-21(25)23(2,3)26)14-13-17-9-5-4-6-10-17/h4-12,18,24,26H,13-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one?
(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one has a molecular weight of 349.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one is sourced from PubChem (CID 102586676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).