3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile

C26H23N3 — CID 69204264

IUPAC3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CC3CN(C(c4ccccc4)c4ccccc4)C3)c2c1
InChIInChI=1S/C26H23N3/c27-15-19-11-12-25-24(14-19)23(16-28-25)13-20-17-29(18-20)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,14,16,20,26,28H,13,17-18H2
InChIKeySWDMTVKITXVYGI-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.30
Rot. Bonds5

About 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile

3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile (PubChem CID 69204264) has the molecular formula C26H23N3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile
PubChem CID69204264
Molecular FormulaC26H23N3
Molecular Weight377.49 g/mol
Exact Mass377.19
IUPAC Name3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CC3CN(C(c4ccccc4)c4ccccc4)C3)c2c1
InChIInChI=1S/C26H23N3/c27-15-19-11-12-25-24(14-19)23(16-28-25)13-20-17-29(18-20)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,14,16,20,26,28H,13,17-18H2
InChIKeySWDMTVKITXVYGI-UHFFFAOYSA-N
XLogP5.30
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
(-)-Agroclavine
CID 73484
Indole-3-acetonitrile
CID 351795
N,N-Diethyltryptamine
CID 6090
Festuclavine
CID 332915

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile (CID 69204264) is 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CC3CN(C(c4ccccc4)c4ccccc4)C3)c2c1.
What is the InChIKey of 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile?
The InChIKey is SWDMTVKITXVYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3/c27-15-19-11-12-25-24(14-19)23(16-28-25)13-20-17-29(18-20)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,14,16,20,26,28H,13,17-18H2.
What are the key properties of 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile?
3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 69204264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).