(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine

C12H13N3 — CID 153426014

IUPAC(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine
SMILES[C-]#[N+]c1ccc2[nH]cc(C[C@H](C)N)c2c1
InChIInChI=1S/C12H13N3/c1-8(13)5-9-7-15-12-4-3-10(14-2)6-11(9)12/h3-4,6-8,15H,5,13H2,1H3/t8-/m0/s1
InChIKeyYIQBRBZRGXHSQI-QMMMGPOBSA-N
MW199.26 g/mol
LogP2.61
Rot. Bonds2

About (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine

(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine (PubChem CID 153426014) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine
PubChem CID153426014
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine
SMILES[C-]#[N+]c1ccc2[nH]cc(C[C@H](C)N)c2c1
InChIInChI=1S/C12H13N3/c1-8(13)5-9-7-15-12-4-3-10(14-2)6-11(9)12/h3-4,6-8,15H,5,13H2,1H3/t8-/m0/s1
InChIKeyYIQBRBZRGXHSQI-QMMMGPOBSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine
CID 162773393
1-(6-methyl-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 117067481
(2S)-1-(5-fluoro-6-methyl-1H-indol-3-yl)propan-2-amine
CID 149406796
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588
[(2S)-1-(5-fluoro-1H-indol-3-yl)propan-2-yl]azanium
CID 6921756
1-(6-methoxy-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 2965218
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 66932814
1-(5-fluoro-1H-indol-3-yl)butan-2-amine
CID 118713118
1-(5-fluoro-1H-indol-3-yl)-N-methylpropan-2-amine
CID 117195576
1-(4-fluoro-1H-indol-5-yl)propan-2-amine
CID 117283015

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine (CID 153426014) is (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine is [C-]#[N+]c1ccc2[nH]cc(C[C@H](C)N)c2c1.
What is the InChIKey of (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine?
The InChIKey is YIQBRBZRGXHSQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3/c1-8(13)5-9-7-15-12-4-3-10(14-2)6-11(9)12/h3-4,6-8,15H,5,13H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine?
(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine has a molecular weight of 199.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 153426014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).