2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole

C20H27F2N — CID 129066302

IUPAC2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole
SMILESCCCCC1=NC2C(=C1)C=C(C)C=C2C1CCCC(F)(F)CC1
InChIInChI=1S/C20H27F2N/c1-3-4-7-17-13-16-11-14(2)12-18(19(16)23-17)15-6-5-9-20(21,22)10-8-15/h11-13,15,19H,3-10H2,1-2H3
InChIKeyJZTPZXLGARNXGR-UHFFFAOYSA-N
MW319.44 g/mol
LogP6.03
Rot. Bonds4

About 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole

2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole (PubChem CID 129066302) has the molecular formula C20H27F2N and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole.

Molecular Properties

Compound Name2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole
PubChem CID129066302
Molecular FormulaC20H27F2N
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole
SMILESCCCCC1=NC2C(=C1)C=C(C)C=C2C1CCCC(F)(F)CC1
InChIInChI=1S/C20H27F2N/c1-3-4-7-17-13-16-11-14(2)12-18(19(16)23-17)15-6-5-9-20(21,22)10-8-15/h11-13,15,19H,3-10H2,1-2H3
InChIKeyJZTPZXLGARNXGR-UHFFFAOYSA-N
XLogP6.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole?
The IUPAC name of 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole (CID 129066302) is 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole.
What is the SMILES notation for 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole?
The canonical SMILES for 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole is CCCCC1=NC2C(=C1)C=C(C)C=C2C1CCCC(F)(F)CC1.
What is the InChIKey of 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole?
The InChIKey is JZTPZXLGARNXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N/c1-3-4-7-17-13-16-11-14(2)12-18(19(16)23-17)15-6-5-9-20(21,22)10-8-15/h11-13,15,19H,3-10H2,1-2H3.
What are the key properties of 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole?
2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole has a molecular weight of 319.44 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole is sourced from PubChem (CID 129066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).