(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol

C21H25N3O — CID 124702475

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol
SMILESO[C@@H](CNCc1cccc2[nH]ccc12)CN1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O/c25-19(15-24-11-9-16-4-1-2-5-18(16)14-24)13-22-12-17-6-3-7-21-20(17)8-10-23-21/h1-8,10,19,22-23,25H,9,11-15H2/t19-/m0/s1
InChIKeyDWNNUEHIKYCSBG-IBGZPJMESA-N
MW335.45 g/mol
LogP2.68
Rot. Bonds6

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol (PubChem CID 124702475) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol
PubChem CID124702475
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol
SMILESO[C@@H](CNCc1cccc2[nH]ccc12)CN1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O/c25-19(15-24-11-9-16-4-1-2-5-18(16)14-24)13-22-12-17-6-3-7-21-20(17)8-10-23-21/h1-8,10,19,22-23,25H,9,11-15H2/t19-/m0/s1
InChIKeyDWNNUEHIKYCSBG-IBGZPJMESA-N
XLogP2.68
TPSA51.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(2,3-dichlorophenyl)methylamino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 38054750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 86808675
1-(1H-indol-4-ylmethylamino)-4-methylpentan-2-ol
CID 110928680
(2R)-1-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155944929
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 110890001
N-(1H-indol-4-ylmethyl)-2-methylpropan-1-amine
CID 17221020
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
(2S)-1-[2-[(cyclopropylmethylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 25298412
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-(1H-indol-4-ylmethyl)-1-(1-methylpiperidin-4-yl)methanamine
CID 63378381
1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
CID 154638273
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol (CID 124702475) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol is O[C@@H](CNCc1cccc2[nH]ccc12)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol?
The InChIKey is DWNNUEHIKYCSBG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O/c25-19(15-24-11-9-16-4-1-2-5-18(16)14-24)13-22-12-17-6-3-7-21-20(17)8-10-23-21/h1-8,10,19,22-23,25H,9,11-15H2/t19-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol has a molecular weight of 335.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-4-ylmethylamino)propan-2-ol is sourced from PubChem (CID 124702475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).