2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol

C32H40N2O — CID 41141174

IUPAC2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccc(N(C)C)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H40N2O/c1-20-28(24-12-10-11-13-27(24)33-20)29(21-14-16-23(17-15-21)34(8)9)22-18-25(31(2,3)4)30(35)26(19-22)32(5,6)7/h10-19,29,33,35H,1-9H3/t29-/m0/s1
InChIKeyRZGFIQUDMYCAKL-LJAQVGFWSA-N
MW468.69 g/mol
LogP8.02
Rot. Bonds4

About 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol

2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol (PubChem CID 41141174) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol
PubChem CID41141174
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol
SMILESCc1[nH]c2ccccc2c1[C@@H](c1ccc(N(C)C)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H40N2O/c1-20-28(24-12-10-11-13-27(24)33-20)29(21-14-16-23(17-15-21)34(8)9)22-18-25(31(2,3)4)30(35)26(19-22)32(5,6)7/h10-19,29,33,35H,1-9H3/t29-/m0/s1
InChIKeyRZGFIQUDMYCAKL-LJAQVGFWSA-N
XLogP8.02
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-1H-indole-5-carboximidamide
CID 1508
Phenol, 4,4'-indole-2,3-diyldi-
CID 201385
3-Methyl-1-(3-methyl-2-buten-1-yl)-9H-carbazol-2-ol
CID 5209
3-methyl-9H-carbazol-2-ol
CID 3459141
2-(2-hydroxybiphenyl-3-yl)-1H-indole-5-carboxamidine
CID 447476
2-(2-Hydroxy-5-methyl-biphenyl-3-yl)-1H-indole-5-carboxamidine
CID 9949886
4-(2-phenyl-1H-indol-3-yl)phenol
CID 13896065
4-(3-phenyl-1H-indol-2-yl)phenol
CID 44405867
Mahanimbilol
CID 5353739
{amino[6-fluoro-2-(2-hydroxy-3-phenylphenyl)-1H-indol-5-yl]methylidene}azanium
CID 23646620
DIM-C-pPhOH
CID 2940609
(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720553

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol (CID 41141174) is 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol is Cc1[nH]c2ccccc2c1[C@@H](c1ccc(N(C)C)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol?
The InChIKey is RZGFIQUDMYCAKL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40N2O/c1-20-28(24-12-10-11-13-27(24)33-20)29(21-14-16-23(17-15-21)34(8)9)22-18-25(31(2,3)4)30(35)26(19-22)32(5,6)7/h10-19,29,33,35H,1-9H3/t29-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol?
2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol has a molecular weight of 468.69 g/mol, XLogP of 8.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(S)-[4-(dimethylamino)phenyl]-(2-methyl-1H-indol-3-yl)methyl]phenol is sourced from PubChem (CID 41141174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).