3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide

C27H22ClF2N5OS — CID 130458276

IUPAC3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
SMILESCCn1cc(-n2c(C)c(Sc3cccc(C(=O)NNc4ccccc4)c3F)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C27H22ClF2N5OS/c1-3-34-15-18(14-31-34)35-16(2)26(20-12-13-21(28)24(30)25(20)35)37-22-11-7-10-19(23(22)29)27(36)33-32-17-8-5-4-6-9-17/h4-15,32H,3H2,1-2H3,(H,33,36)
InChIKeyAFFRGNVVGKXYJM-UHFFFAOYSA-N
MW538.02 g/mol
LogP7.00
Rot. Bonds7

About 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide

3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide (PubChem CID 130458276) has the molecular formula C27H22ClF2N5OS and a molecular weight of 538.02 g/mol. Its IUPAC name is 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide.

Molecular Properties

Compound Name3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
PubChem CID130458276
Molecular FormulaC27H22ClF2N5OS
Molecular Weight538.02 g/mol
Exact Mass537.12
IUPAC Name3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
SMILESCCn1cc(-n2c(C)c(Sc3cccc(C(=O)NNc4ccccc4)c3F)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C27H22ClF2N5OS/c1-3-34-15-18(14-31-34)35-16(2)26(20-12-13-21(28)24(30)25(20)35)37-22-11-7-10-19(23(22)29)27(36)33-32-17-8-5-4-6-9-17/h4-15,32H,3H2,1-2H3,(H,33,36)
InChIKeyAFFRGNVVGKXYJM-UHFFFAOYSA-N
XLogP7.00
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 118094288
CID 118094288
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
1-[3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorophenyl]ethanone
CID 159074638
3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 118094247
6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
CID 141328510
ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate
CID 118104186
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 166729772

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide?
The IUPAC name of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide (CID 130458276) is 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide.
What is the SMILES notation for 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide?
The canonical SMILES for 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide is CCn1cc(-n2c(C)c(Sc3cccc(C(=O)NNc4ccccc4)c3F)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide?
The InChIKey is AFFRGNVVGKXYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5OS/c1-3-34-15-18(14-31-34)35-16(2)26(20-12-13-21(28)24(30)25(20)35)37-22-11-7-10-19(23(22)29)27(36)33-32-17-8-5-4-6-9-17/h4-15,32H,3H2,1-2H3,(H,33,36).
What are the key properties of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide?
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide has a molecular weight of 538.02 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide is sourced from PubChem (CID 130458276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).