cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone

C28H33NO — CID 143816005

IUPACcyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone
SMILESO=C(C1CCCCC1)C1CCCC(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C28H33NO/c30-28(21-8-2-1-3-9-21)22-12-6-11-20(16-17-22)23-13-7-14-24(18-23)27-19-25-10-4-5-15-26(25)29-27/h4-5,7,10,13-15,18-22,29H,1-3,6,8-9,11-12,16-17H2
InChIKeyDSLBLFOBBZKKNT-UHFFFAOYSA-N
MW399.58 g/mol
LogP7.65
Rot. Bonds4

About cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone

cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone (PubChem CID 143816005) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone
PubChem CID143816005
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Namecyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone
SMILESO=C(C1CCCCC1)C1CCCC(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C28H33NO/c30-28(21-8-2-1-3-9-21)22-12-6-11-20(16-17-22)23-13-7-14-24(18-23)27-19-25-10-4-5-15-26(25)29-27/h4-5,7,10,13-15,18-22,29H,1-3,6,8-9,11-12,16-17H2
InChIKeyDSLBLFOBBZKKNT-UHFFFAOYSA-N
XLogP7.65
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone?
The IUPAC name of cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone (CID 143816005) is cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone.
What is the SMILES notation for cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone?
The canonical SMILES for cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone is O=C(C1CCCCC1)C1CCCC(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone?
The InChIKey is DSLBLFOBBZKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO/c30-28(21-8-2-1-3-9-21)22-12-6-11-20(16-17-22)23-13-7-14-24(18-23)27-19-25-10-4-5-15-26(25)29-27/h4-5,7,10,13-15,18-22,29H,1-3,6,8-9,11-12,16-17H2.
What are the key properties of cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone?
cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone has a molecular weight of 399.58 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[3-(1H-indol-2-yl)phenyl]cycloheptyl]methanone is sourced from PubChem (CID 143816005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).