2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile

C14H17N3 — CID 116946345

IUPAC2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(N)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17N3/c1-9(2)11(7-15)14(16)12-8-17-13-6-4-3-5-10(12)13/h3-6,8-9,11,14,17H,16H2,1-2H3
InChIKeyDVPLQXNERGVKCU-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.96
Rot. Bonds3

About 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile

2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile (PubChem CID 116946345) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile
PubChem CID116946345
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(N)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17N3/c1-9(2)11(7-15)14(16)12-8-17-13-6-4-3-5-10(12)13/h3-6,8-9,11,14,17H,16H2,1-2H3
InChIKeyDVPLQXNERGVKCU-UHFFFAOYSA-N
XLogP2.96
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
CID 59878227
(1R)-1-(1H-indol-3-yl)-2-methylbutan-1-amine
CID 171197987
2-[amino(naphthalen-1-yl)methyl]-3-methylbutanenitrile
CID 116946417
3-propan-2-yl-1H-indole
CID 12534824
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
1-(1H-indol-3-yl)-N',N'-dimethylmethanediamine
CID 116909089
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile
CID 70613772
2-(1H-indol-3-yl)propan-1-amine;hydrochloride
CID 11970278
1-(1H-indol-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 116935052
2-amino-3-(1H-indol-3-yl)butanal
CID 174494789

Frequently Asked Questions

What is the IUPAC name of 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile (CID 116946345) is 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile is CC(C)C(C#N)C(N)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile?
The InChIKey is DVPLQXNERGVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-9(2)11(7-15)14(16)12-8-17-13-6-4-3-5-10(12)13/h3-6,8-9,11,14,17H,16H2,1-2H3.
What are the key properties of 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile?
2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile has a molecular weight of 227.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).