3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile

C23H23N3 — CID 15290839

IUPAC3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C3=CCC(NCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H23N3/c24-15-18-6-11-23-21(14-18)22(16-26-23)19-7-9-20(10-8-19)25-13-12-17-4-2-1-3-5-17/h1-7,11,14,16,20,25-26H,8-10,12-13H2
InChIKeySXOIMVLWRLQDBK-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.81
Rot. Bonds5

About 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile

3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile (PubChem CID 15290839) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile
PubChem CID15290839
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C3=CCC(NCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H23N3/c24-15-18-6-11-23-21(14-18)22(16-26-23)19-7-9-20(10-8-19)25-13-12-17-4-2-1-3-5-17/h1-7,11,14,16,20,25-26H,8-10,12-13H2
InChIKeySXOIMVLWRLQDBK-UHFFFAOYSA-N
XLogP4.81
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
3,3'-Diindolylmethane
CID 3071
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
Ellipticine
CID 3213
(-)-Agroclavine
CID 73484

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile (CID 15290839) is 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C3=CCC(NCCc4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile?
The InChIKey is SXOIMVLWRLQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3/c24-15-18-6-11-23-21(14-18)22(16-26-23)19-7-9-20(10-8-19)25-13-12-17-4-2-1-3-5-17/h1-7,11,14,16,20,25-26H,8-10,12-13H2.
What are the key properties of 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile?
3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile has a molecular weight of 341.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylethylamino)cyclohexen-1-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 15290839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).