6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole

C23H21ClFN3S — CID 118104190

IUPAC6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole
SMILESCCCn1cc(-n2c(C3CC3)c(Sc3ccccc3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C23H21ClFN3S/c1-2-12-27-14-16(13-26-27)28-21(15-8-9-15)23(29-17-6-4-3-5-7-17)18-10-11-19(24)20(25)22(18)28/h3-7,10-11,13-15H,2,8-9,12H2,1H3
InChIKeyANJUPEZVWZKQBP-UHFFFAOYSA-N
MW425.96 g/mol
LogP7.06
Rot. Bonds6

About 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole

6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole (PubChem CID 118104190) has the molecular formula C23H21ClFN3S and a molecular weight of 425.96 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole
PubChem CID118104190
Molecular FormulaC23H21ClFN3S
Molecular Weight425.96 g/mol
Exact Mass425.11
IUPAC Name6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole
SMILESCCCn1cc(-n2c(C3CC3)c(Sc3ccccc3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C23H21ClFN3S/c1-2-12-27-14-16(13-26-27)28-21(15-8-9-15)23(29-17-6-4-3-5-7-17)18-10-11-19(24)20(25)22(18)28/h3-7,10-11,13-15H,2,8-9,12H2,1H3
InChIKeyANJUPEZVWZKQBP-UHFFFAOYSA-N
XLogP7.06
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole?
The IUPAC name of 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole (CID 118104190) is 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole.
What is the SMILES notation for 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole?
The canonical SMILES for 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole is CCCn1cc(-n2c(C3CC3)c(Sc3ccccc3)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole?
The InChIKey is ANJUPEZVWZKQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3S/c1-2-12-27-14-16(13-26-27)28-21(15-8-9-15)23(29-17-6-4-3-5-7-17)18-10-11-19(24)20(25)22(18)28/h3-7,10-11,13-15H,2,8-9,12H2,1H3.
What are the key properties of 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole?
6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole has a molecular weight of 425.96 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole is sourced from PubChem (CID 118104190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).