[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone

C29H28N2O2 — CID 12060452

IUPAC[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2c3ccccc3C(C)(C)[C@H]2c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C29H28N2O2/c1-29(2)23-11-7-8-12-24(23)31(28(33)20-13-16-21(17-14-20)30(3)4)27(29)26-22-10-6-5-9-19(22)15-18-25(26)32/h5-18,27,32H,1-4H3/t27-/m1/s1
InChIKeyLZZWRHDXFUASPY-HHHXNRCGSA-N
MW436.56 g/mol
LogP6.29
Rot. Bonds3

About [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone

[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone (PubChem CID 12060452) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone
PubChem CID12060452
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2c3ccccc3C(C)(C)[C@H]2c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C29H28N2O2/c1-29(2)23-11-7-8-12-24(23)31(28(33)20-13-16-21(17-14-20)30(3)4)27(29)26-22-10-6-5-9-19(22)15-18-25(26)32/h5-18,27,32H,1-4H3/t27-/m1/s1
InChIKeyLZZWRHDXFUASPY-HHHXNRCGSA-N
XLogP6.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone (CID 12060452) is [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone is CN(C)c1ccc(C(=O)N2c3ccccc3C(C)(C)[C@H]2c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone?
The InChIKey is LZZWRHDXFUASPY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-29(2)23-11-7-8-12-24(23)31(28(33)20-13-16-21(17-14-20)30(3)4)27(29)26-22-10-6-5-9-19(22)15-18-25(26)32/h5-18,27,32H,1-4H3/t27-/m1/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone?
[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone has a molecular weight of 436.56 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone is sourced from PubChem (CID 12060452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).