(2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C21H23BrN2O2 — CID 177371309

IUPAC(2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
InChIInChI=1S/C21H23BrN2O2/c1-26-20-5-3-17-12-23(8-6-16(17)10-20)13-19(25)14-24-9-7-15-2-4-18(22)11-21(15)24/h2-5,7,9-11,19,25H,6,8,12-14H2,1H3/t19-/m1/s1
InChIKeyJUJKBCWZQJOYCB-LJQANCHMSA-N
MW415.33 g/mol
LogP3.83
Rot. Bonds5

About (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

(2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 177371309) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID177371309
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
InChIInChI=1S/C21H23BrN2O2/c1-26-20-5-3-17-12-23(8-6-16(17)10-20)13-19(25)14-24-9-7-15-2-4-18(22)11-21(15)24/h2-5,7,9-11,19,25H,6,8,12-14H2,1H3/t19-/m1/s1
InChIKeyJUJKBCWZQJOYCB-LJQANCHMSA-N
XLogP3.83
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 177371309) is (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is COc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2.
What is the InChIKey of (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is JUJKBCWZQJOYCB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-26-20-5-3-17-12-23(8-6-16(17)10-20)13-19(25)14-24-9-7-15-2-4-18(22)11-21(15)24/h2-5,7,9-11,19,25H,6,8,12-14H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
(2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 415.33 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-bromoindol-1-yl)-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 177371309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).