4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile

C16H21N3 — CID 115232046

IUPAC4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile
SMILESCc1[nH]c2ccccc2c1CCN(C)CCCC#N
InChIInChI=1S/C16H21N3/c1-13-14(9-12-19(2)11-6-5-10-17)15-7-3-4-8-16(15)18-13/h3-4,7-8,18H,5-6,9,11-12H2,1-2H3
InChIKeyNFCVEMPQOIWZFJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.25
Rot. Bonds6

About 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile

4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile (PubChem CID 115232046) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile
PubChem CID115232046
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile
SMILESCc1[nH]c2ccccc2c1CCN(C)CCCC#N
InChIInChI=1S/C16H21N3/c1-13-14(9-12-19(2)11-6-5-10-17)15-7-3-4-8-16(15)18-13/h3-4,7-8,18H,5-6,9,11-12H2,1-2H3
InChIKeyNFCVEMPQOIWZFJ-UHFFFAOYSA-N
XLogP3.25
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]propanenitrile
CID 115231231
4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butan-1-ol
CID 115217891
2-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]ethanethiol
CID 115224373
methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]cyanamide
CID 117043501
3-[2-(2-methyl-1H-indol-3-yl)ethylamino]propanenitrile
CID 115231100
2-(2-methyl-1H-indol-3-yl)-N,N-bis(phosphanyl)ethanamine
CID 144501748
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442
3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 115193047
2-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]ethanol
CID 12575442
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
N-(chloromethyl)-N-methyl-1-(2-methyl-1H-indol-3-yl)methanamine
CID 115263193
2-cyano-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 115173271

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile (CID 115232046) is 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile is Cc1[nH]c2ccccc2c1CCN(C)CCCC#N.
What is the InChIKey of 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile?
The InChIKey is NFCVEMPQOIWZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-13-14(9-12-19(2)11-6-5-10-17)15-7-3-4-8-16(15)18-13/h3-4,7-8,18H,5-6,9,11-12H2,1-2H3.
What are the key properties of 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile?
4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile has a molecular weight of 255.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile is sourced from PubChem (CID 115232046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).