1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol

C23H29ClN2O2 — CID 23939630

IUPAC1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCc1c[nH]c2cccc(OCC(O)CN(Cc3ccc(Cl)cc3)C(C)(C)C)c12
InChIInChI=1S/C23H29ClN2O2/c1-16-12-25-20-6-5-7-21(22(16)20)28-15-19(27)14-26(23(2,3)4)13-17-8-10-18(24)11-9-17/h5-12,19,25,27H,13-15H2,1-4H3
InChIKeyKGUXLVNHLDGNPI-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.17
Rot. Bonds7

About 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol

1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 23939630) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
PubChem CID23939630
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCc1c[nH]c2cccc(OCC(O)CN(Cc3ccc(Cl)cc3)C(C)(C)C)c12
InChIInChI=1S/C23H29ClN2O2/c1-16-12-25-20-6-5-7-21(22(16)20)28-15-19(27)14-26(23(2,3)4)13-17-8-10-18(24)11-9-17/h5-12,19,25,27H,13-15H2,1-4H3
InChIKeyKGUXLVNHLDGNPI-UHFFFAOYSA-N
XLogP5.17
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol with MolForge

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Related Compounds

1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 162664102
methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate
CID 1422957
1-[(3-methyl-1H-indol-4-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3072982
1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
CID 57124165
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
(2R)-1-[(4-fluorophenyl)methyl-propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93164105
1-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007941
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 155171662
2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98407171
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol
CID 71313936
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The IUPAC name of 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 23939630) is 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol is Cc1c[nH]c2cccc(OCC(O)CN(Cc3ccc(Cl)cc3)C(C)(C)C)c12.
What is the InChIKey of 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The InChIKey is KGUXLVNHLDGNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-16-12-25-20-6-5-7-21(22(16)20)28-15-19(27)14-26(23(2,3)4)13-17-8-10-18(24)11-9-17/h5-12,19,25,27H,13-15H2,1-4H3.
What are the key properties of 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 400.95 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 23939630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).