N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide

C28H25F2N3OS — CID 162717604

IUPACN-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide
SMILESCCSc1ccccc1NC(=O)CCC(c1c[nH]c2cc(F)ccc12)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C28H25F2N3OS/c1-2-35-27-6-4-3-5-24(27)33-28(34)12-11-19(22-15-31-25-13-17(29)7-9-20(22)25)23-16-32-26-14-18(30)8-10-21(23)26/h3-10,13-16,19,31-32H,2,11-12H2,1H3,(H,33,34)
InChIKeyAVQDTAOEZYDJCT-UHFFFAOYSA-N
MW489.59 g/mol
LogP7.59
Rot. Bonds8

About N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide

N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide (PubChem CID 162717604) has the molecular formula C28H25F2N3OS and a molecular weight of 489.59 g/mol. Its IUPAC name is N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide
PubChem CID162717604
Molecular FormulaC28H25F2N3OS
Molecular Weight489.59 g/mol
Exact Mass489.17
IUPAC NameN-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide
SMILESCCSc1ccccc1NC(=O)CCC(c1c[nH]c2cc(F)ccc12)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C28H25F2N3OS/c1-2-35-27-6-4-3-5-24(27)33-28(34)12-11-19(22-15-31-25-13-17(29)7-9-20(22)25)23-16-32-26-14-18(30)8-10-21(23)26/h3-10,13-16,19,31-32H,2,11-12H2,1H3,(H,33,34)
InChIKeyAVQDTAOEZYDJCT-UHFFFAOYSA-N
XLogP7.59
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylsulfanylphenyl)-4,4-bis(5-fluoro-1H-indol-3-yl)butanamide
CID 162717600
N-(2-ethylsulfanylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 92684443
N-(2-ethoxyphenyl)-6-fluoro-1H-indole-3-carboxamide
CID 113206274
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
CID 61061323
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea
CID 100641051
benzyl N-[(6-fluoro-1H-indol-3-yl)-phenylmethyl]carbamate
CID 71746186
N-(2-ethylsulfanylphenyl)but-3-enamide
CID 162691877
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
CID 60933601
2-(2-aminophenoxy)-N-(2-ethylsulfanylphenyl)acetamide
CID 61104498
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 100574546

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide?
The IUPAC name of N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide (CID 162717604) is N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide is CCSc1ccccc1NC(=O)CCC(c1c[nH]c2cc(F)ccc12)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide?
The InChIKey is AVQDTAOEZYDJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3OS/c1-2-35-27-6-4-3-5-24(27)33-28(34)12-11-19(22-15-31-25-13-17(29)7-9-20(22)25)23-16-32-26-14-18(30)8-10-21(23)26/h3-10,13-16,19,31-32H,2,11-12H2,1H3,(H,33,34).
What are the key properties of N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide?
N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide has a molecular weight of 489.59 g/mol, XLogP of 7.59, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylphenyl)-4,4-bis(6-fluoro-1H-indol-3-yl)butanamide is sourced from PubChem (CID 162717604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).