(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol

C21H26N2O3 — CID 7037495

IUPAC(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)Cn2ccc3ccccc32)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-20-8-7-16(13-21(20)26-2)9-11-22-14-18(24)15-23-12-10-17-5-3-4-6-19(17)23/h3-8,10,12-13,18,22,24H,9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyKEPPTXNYKXAWSR-SFHVURJKSA-N
MW354.45 g/mol
LogP2.85
Rot. Bonds9

About (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol (PubChem CID 7037495) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol
PubChem CID7037495
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)Cn2ccc3ccccc32)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-20-8-7-16(13-21(20)26-2)9-11-22-14-18(24)15-23-12-10-17-5-3-4-6-19(17)23/h3-8,10,12-13,18,22,24H,9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyKEPPTXNYKXAWSR-SFHVURJKSA-N
XLogP2.85
TPSA55.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 3072700
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
CID 98183195
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol
CID 151046701
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
CID 57009511
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol (CID 7037495) is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol is COc1ccc(CCNC[C@H](O)Cn2ccc3ccccc32)cc1OC.
What is the InChIKey of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol?
The InChIKey is KEPPTXNYKXAWSR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-20-8-7-16(13-21(20)26-2)9-11-22-14-18(24)15-23-12-10-17-5-3-4-6-19(17)23/h3-8,10,12-13,18,22,24H,9,11,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol?
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol has a molecular weight of 354.45 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 7037495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).