1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol

C13H19N3O2 — CID 174391430

IUPAC1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol
SMILESNCCCNC(O)C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H19N3O2/c14-6-3-7-15-13(18)12(17)11-8-9-4-1-2-5-10(9)16-11/h1-2,4-5,8,12-13,15-18H,3,6-7,14H2
InChIKeyDHFOZFUMADHQJP-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.46
Rot. Bonds6

About 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol

1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol (PubChem CID 174391430) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol
PubChem CID174391430
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol
SMILESNCCCNC(O)C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H19N3O2/c14-6-3-7-15-13(18)12(17)11-8-9-4-1-2-5-10(9)16-11/h1-2,4-5,8,12-13,15-18H,3,6-7,14H2
InChIKeyDHFOZFUMADHQJP-UHFFFAOYSA-N
XLogP0.46
TPSA94.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-amino-1-(1H-indol-2-yl)propan-1-ol
CID 96625080
2-amino-1-(1H-indol-2-yl)ethanol
CID 82599143
1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 91442586
2-(1H-indol-2-yl)propane-1,3-diamine
CID 46184304
2-chloro-2-(1H-indol-2-yl)acetamide
CID 173051897
1-(1H-indol-2-yl)prop-2-yn-1-ol
CID 172559122
2-hydroxy-2-(1H-indol-2-yl)acetonitrile
CID 84654386
2-[1,3-bis(disulfanyl)propan-2-yl]-1H-indole
CID 130223994
2-hydroxy-2-(1H-indol-2-yl)acetate
CID 19833059
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
N,N'-bis(1H-indol-2-yl)ethane-1,2-diamine
CID 150229412
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol?
The IUPAC name of 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol (CID 174391430) is 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol?
The canonical SMILES for 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol is NCCCNC(O)C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol?
The InChIKey is DHFOZFUMADHQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-6-3-7-15-13(18)12(17)11-8-9-4-1-2-5-10(9)16-11/h1-2,4-5,8,12-13,15-18H,3,6-7,14H2.
What are the key properties of 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol?
1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol has a molecular weight of 249.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylamino)-2-(1H-indol-2-yl)ethane-1,2-diol is sourced from PubChem (CID 174391430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).