2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile

C18H23N3 — CID 65497879

IUPAC2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile
SMILESCCC(N)Cc1cccc2c1ccn2CC1(CC#N)CC1
InChIInChI=1S/C18H23N3/c1-2-15(20)12-14-4-3-5-17-16(14)6-11-21(17)13-18(7-8-18)9-10-19/h3-6,11,15H,2,7-9,12-13,20H2,1H3
InChIKeyJBDOGIGIBGTGTH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.61
Rot. Bonds6

About 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile (PubChem CID 65497879) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile
PubChem CID65497879
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile
SMILESCCC(N)Cc1cccc2c1ccn2CC1(CC#N)CC1
InChIInChI=1S/C18H23N3/c1-2-15(20)12-14-4-3-5-17-16(14)6-11-21(17)13-18(7-8-18)9-10-19/h3-6,11,15H,2,7-9,12-13,20H2,1H3
InChIKeyJBDOGIGIBGTGTH-UHFFFAOYSA-N
XLogP3.61
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile (CID 65497879) is 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile is CCC(N)Cc1cccc2c1ccn2CC1(CC#N)CC1.
What is the InChIKey of 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile?
The InChIKey is JBDOGIGIBGTGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-15(20)12-14-4-3-5-17-16(14)6-11-21(17)13-18(7-8-18)9-10-19/h3-6,11,15H,2,7-9,12-13,20H2,1H3.
What are the key properties of 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile has a molecular weight of 281.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2-aminobutyl)indol-1-yl]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).