1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol

C27H28N2O2 — CID 90335238

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol
SMILESCn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C27H28N2O2/c1-28-13-11-21-9-10-23(16-27(21)28)22-7-4-8-26(15-22)31-19-25(30)18-29-14-12-20-5-2-3-6-24(20)17-29/h2-11,13,15-16,25,30H,12,14,17-19H2,1H3
InChIKeyNTXCJZFNTZRNLL-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.64
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol (PubChem CID 90335238) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol
PubChem CID90335238
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol
SMILESCn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C27H28N2O2/c1-28-13-11-21-9-10-23(16-27(21)28)22-7-4-8-26(15-22)31-19-25(30)18-29-14-12-20-5-2-3-6-24(20)17-29/h2-11,13,15-16,25,30H,12,14,17-19H2,1H3
InChIKeyNTXCJZFNTZRNLL-UHFFFAOYSA-N
XLogP4.64
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol with MolForge

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Related Compounds

2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56640861
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
Dimethyl-[2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethyl]-amine
CID 10244251
8-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-ethoxy]-quinoline
CID 20595541
9-Methoxy-5,6,11-trimethylpyrido[4,3-b]carbazole
CID 97260
4-(Diphenylmethyl)-alpha-((quinolinyloxy)methyl)-1-piperazinoethanol
CID 195634
1-Carbazol-9-yl-3-phenoxy-propan-2-ol
CID 3133120
1-Methyl-2-[2-methyl-4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9925192
1-(4-Benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol
CID 10479087
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11524813
1-[2-(1H-Indol-3-yl)-1,1-dimethyl-ethylamino]-3-phenoxy-propan-2-ol
CID 12619618

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol (CID 90335238) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol is Cn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol?
The InChIKey is NTXCJZFNTZRNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-28-13-11-21-9-10-23(16-27(21)28)22-7-4-8-26(15-22)31-19-25(30)18-29-14-12-20-5-2-3-6-24(20)17-29/h2-11,13,15-16,25,30H,12,14,17-19H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindol-6-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).