3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile

C13H15N3 — CID 62646036

IUPAC3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15N3/c1-10(6-14)7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,15-16H,7-8H2,1H3
InChIKeyHBOPDUWBXWPDDS-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.42
Rot. Bonds4

About 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile

3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile (PubChem CID 62646036) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile
PubChem CID62646036
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15N3/c1-10(6-14)7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,15-16H,7-8H2,1H3
InChIKeyHBOPDUWBXWPDDS-UHFFFAOYSA-N
XLogP2.42
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
1-N-(1H-indol-3-ylmethyl)-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 55024666
3-ethyl-1-(1H-indol-3-ylmethylamino)pentan-2-ol
CID 106284510
2-amino-3-(1H-indol-3-ylmethylamino)propan-1-ol
CID 115120563
1H-indol-3-ylmethylcyanamide
CID 145401688
N-(1H-indol-3-ylmethyl)-2-piperidin-1-ylpropan-1-amine
CID 61034726
1-amino-3-(1H-indol-3-ylmethylamino)propan-2-ol
CID 115121376
(1H-indol-3-ylmethylamino)methanol
CID 115228988
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
N-(2-cyanopropyl)-1H-indole-3-carboxamide
CID 62651700
2-[1H-indol-3-ylmethyl(methyl)amino]propanenitrile
CID 115130271
1-cyclopropyl-2-(1H-indol-3-ylmethylamino)ethanol
CID 63295277

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile (CID 62646036) is 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile is CC(C#N)CNCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile?
The InChIKey is HBOPDUWBXWPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-10(6-14)7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,15-16H,7-8H2,1H3.
What are the key properties of 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile?
3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile has a molecular weight of 213.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile is sourced from PubChem (CID 62646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).