5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole

C14H11ClF3N5 — CID 177337084

IUPAC5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole
SMILESFc1c(Cl)cc2ccn(CC3CC(F)(F)C3)c2c1-c1nn[nH]n1
InChIInChI=1S/C14H11ClF3N5/c15-9-3-8-1-2-23(6-7-4-14(17,18)5-7)12(8)10(11(9)16)13-19-21-22-20-13/h1-3,7H,4-6H2,(H,19,20,21,22)
InChIKeyANHBGBSAAXUHLS-UHFFFAOYSA-N
MW341.72 g/mol
LogP3.66
Rot. Bonds3

About 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole

5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole (PubChem CID 177337084) has the molecular formula C14H11ClF3N5 and a molecular weight of 341.72 g/mol. Its IUPAC name is 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole.

Molecular Properties

Compound Name5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole
PubChem CID177337084
Molecular FormulaC14H11ClF3N5
Molecular Weight341.72 g/mol
Exact Mass341.07
IUPAC Name5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole
SMILESFc1c(Cl)cc2ccn(CC3CC(F)(F)C3)c2c1-c1nn[nH]n1
InChIInChI=1S/C14H11ClF3N5/c15-9-3-8-1-2-23(6-7-4-14(17,18)5-7)12(8)10(11(9)16)13-19-21-22-20-13/h1-3,7H,4-6H2,(H,19,20,21,22)
InChIKeyANHBGBSAAXUHLS-UHFFFAOYSA-N
XLogP3.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole?
The IUPAC name of 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole (CID 177337084) is 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole.
What is the SMILES notation for 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole?
The canonical SMILES for 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole is Fc1c(Cl)cc2ccn(CC3CC(F)(F)C3)c2c1-c1nn[nH]n1.
What is the InChIKey of 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole?
The InChIKey is ANHBGBSAAXUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5/c15-9-3-8-1-2-23(6-7-4-14(17,18)5-7)12(8)10(11(9)16)13-19-21-22-20-13/h1-3,7H,4-6H2,(H,19,20,21,22).
What are the key properties of 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole?
5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole has a molecular weight of 341.72 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3,3-difluorocyclobutyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)indole is sourced from PubChem (CID 177337084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).