N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide

C24H21F2N3OS — CID 89066687

IUPACN-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(Sc3ccccc3N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H21F2N3OS/c1-2-24(30)28-18-7-8-19-21(12-18)29(13-15-9-16(25)11-17(26)10-15)14-23(19)31-22-6-4-3-5-20(22)27/h3-12,14H,2,13,27H2,1H3,(H,28,30)
InChIKeyDXVVYECPBVNPIK-UHFFFAOYSA-N
MW437.52 g/mol
LogP6.05
Rot. Bonds6

About N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide

N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide (PubChem CID 89066687) has the molecular formula C24H21F2N3OS and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide.

Molecular Properties

Compound NameN-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
PubChem CID89066687
Molecular FormulaC24H21F2N3OS
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(Sc3ccccc3N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H21F2N3OS/c1-2-24(30)28-18-7-8-19-21(12-18)29(13-15-9-16(25)11-17(26)10-15)14-23(19)31-22-6-4-3-5-20(22)27/h3-12,14H,2,13,27H2,1H3,(H,28,30)
InChIKeyDXVVYECPBVNPIK-UHFFFAOYSA-N
XLogP6.05
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide
CID 89066683
N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indol-6-yl]propanamide
CID 89066878
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
CID 58192962
N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
CID 69464227
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline
CID 89066880
tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
CID 66842172
N-(3-amino-4-ethylphenyl)-2-(3-fluorophenyl)acetamide
CID 43550262
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide?
The IUPAC name of N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide (CID 89066687) is N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide.
What is the SMILES notation for N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide?
The canonical SMILES for N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide is CCC(=O)Nc1ccc2c(Sc3ccccc3N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide?
The InChIKey is DXVVYECPBVNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3OS/c1-2-24(30)28-18-7-8-19-21(12-18)29(13-15-9-16(25)11-17(26)10-15)14-23(19)31-22-6-4-3-5-20(22)27/h3-12,14H,2,13,27H2,1H3,(H,28,30).
What are the key properties of N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide?
N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide has a molecular weight of 437.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide is sourced from PubChem (CID 89066687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).