6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole

C21H19ClFN3S — CID 141328510

IUPAC6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
SMILESCc1c(Sc2ccccc2)c2ccc(Cl)c(F)c2n1-c1cnn(C(C)C)c1
InChIInChI=1S/C21H19ClFN3S/c1-13(2)25-12-15(11-24-25)26-14(3)21(27-16-7-5-4-6-8-16)17-9-10-18(22)19(23)20(17)26/h4-13H,1-3H3
InChIKeyDRQIHSPFCALECB-UHFFFAOYSA-N
MW399.92 g/mol
LogP6.66
Rot. Bonds4

About 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole

6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole (PubChem CID 141328510) has the molecular formula C21H19ClFN3S and a molecular weight of 399.92 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole.

Molecular Properties

Compound Name6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
PubChem CID141328510
Molecular FormulaC21H19ClFN3S
Molecular Weight399.92 g/mol
Exact Mass399.10
IUPAC Name6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
SMILESCc1c(Sc2ccccc2)c2ccc(Cl)c(F)c2n1-c1cnn(C(C)C)c1
InChIInChI=1S/C21H19ClFN3S/c1-13(2)25-12-15(11-24-25)26-14(3)21(27-16-7-5-4-6-8-16)17-9-10-18(22)19(23)20(17)26/h4-13H,1-3H3
InChIKeyDRQIHSPFCALECB-UHFFFAOYSA-N
XLogP6.66
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874673
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
CID 130458276
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
CID 118094288
CID 118094288
3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874630
1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone
CID 71242755
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874656
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 122424866
3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 174240900

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole?
The IUPAC name of 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole (CID 141328510) is 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole.
What is the SMILES notation for 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole?
The canonical SMILES for 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole is Cc1c(Sc2ccccc2)c2ccc(Cl)c(F)c2n1-c1cnn(C(C)C)c1.
What is the InChIKey of 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole?
The InChIKey is DRQIHSPFCALECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3S/c1-13(2)25-12-15(11-24-25)26-14(3)21(27-16-7-5-4-6-8-16)17-9-10-18(22)19(23)20(17)26/h4-13H,1-3H3.
What are the key properties of 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole?
6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole has a molecular weight of 399.92 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole is sourced from PubChem (CID 141328510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).