1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol

C24H33N3O2 — CID 162664102

IUPAC1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESCN(C)c1ccc(CN(CC(O)COc2cccc3[nH]ccc23)C(C)(C)C)cc1
InChIInChI=1S/C24H33N3O2/c1-24(2,3)27(15-18-9-11-19(12-10-18)26(4)5)16-20(28)17-29-23-8-6-7-22-21(23)13-14-25-22/h6-14,20,25,28H,15-17H2,1-5H3
InChIKeyQVMGNDBGWUZZQC-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.27
Rot. Bonds8

About 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol

1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol (PubChem CID 162664102) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
PubChem CID162664102
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESCN(C)c1ccc(CN(CC(O)COc2cccc3[nH]ccc23)C(C)(C)C)cc1
InChIInChI=1S/C24H33N3O2/c1-24(2,3)27(15-18-9-11-19(12-10-18)26(4)5)16-20(28)17-29-23-8-6-7-22-21(23)13-14-25-22/h6-14,20,25,28H,15-17H2,1-5H3
InChIKeyQVMGNDBGWUZZQC-UHFFFAOYSA-N
XLogP4.27
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 23939630
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 155171662
(2S)-1-(1H-indol-4-yloxy)-3-[morpholin-4-yl(propyl)amino]propan-2-ol
CID 67664959
methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate
CID 1422957
1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
CID 57124165
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol?
The IUPAC name of 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol (CID 162664102) is 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol.
What is the SMILES notation for 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol?
The canonical SMILES for 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol is CN(C)c1ccc(CN(CC(O)COc2cccc3[nH]ccc23)C(C)(C)C)cc1.
What is the InChIKey of 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol?
The InChIKey is QVMGNDBGWUZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-24(2,3)27(15-18-9-11-19(12-10-18)26(4)5)16-20(28)17-29-23-8-6-7-22-21(23)13-14-25-22/h6-14,20,25,28H,15-17H2,1-5H3.
What are the key properties of 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol?
1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol has a molecular weight of 395.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol is sourced from PubChem (CID 162664102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).