(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol

C22H27N5O4 — CID 159595836

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
SMILESN[C@H](CO)Cc1c[nH]c2cccc([N+](=O)[O-])c12.N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H13N3O3.C11H14N2O/c12-8(6-15)4-7-5-13-9-2-1-3-10(11(7)9)14(16)17;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-3,5,8,13,15H,4,6,12H2;1-4,6,9,13-14H,5,7,12H2/t8-;9-/m00/s1
InChIKeyMKVCTRLUPWDHLG-SGZVIHCFSA-N
MW425.49 g/mol
LogP1.97
Rot. Bonds7

About (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol

(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol (PubChem CID 159595836) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
PubChem CID159595836
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
SMILESN[C@H](CO)Cc1c[nH]c2cccc([N+](=O)[O-])c12.N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H13N3O3.C11H14N2O/c12-8(6-15)4-7-5-13-9-2-1-3-10(11(7)9)14(16)17;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-3,5,8,13,15H,4,6,12H2;1-4,6,9,13-14H,5,7,12H2/t8-;9-/m00/s1
InChIKeyMKVCTRLUPWDHLG-SGZVIHCFSA-N
XLogP1.97
TPSA167.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid
CID 162088287
3-(chloromethyl)-4-nitro-1H-indole
CID 130049366
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
1-(1H-indol-3-yl)butan-2-amine
CID 8367
(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
CID 141276823
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
2-amino-3-(1H-indol-3-ylmethylamino)propan-1-ol
CID 115120563
3-chloro-4-nitro-1H-indole
CID 12049863
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
1-(1H-indol-3-yl)-5-iodopentan-2-amine
CID 130234748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol (CID 159595836) is (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol is N[C@H](CO)Cc1c[nH]c2cccc([N+](=O)[O-])c12.N[C@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol?
The InChIKey is MKVCTRLUPWDHLG-SGZVIHCFSA-N. The full InChI is InChI=1S/C11H13N3O3.C11H14N2O/c12-8(6-15)4-7-5-13-9-2-1-3-10(11(7)9)14(16)17;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-3,5,8,13,15H,4,6,12H2;1-4,6,9,13-14H,5,7,12H2/t8-;9-/m00/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol?
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol has a molecular weight of 425.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 159595836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).