9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide

C30H38F2N4OS — CID 138611564

IUPAC9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide
SMILESNCCCCCCCCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H38F2N4OS/c31-30(32)15-13-24(14-16-30)36-20-26(21-8-7-9-22(18-21)29(34)38)25-12-11-23(19-27(25)36)35-28(37)10-5-3-1-2-4-6-17-33/h7-9,11-12,18-20,24H,1-6,10,13-17,33H2,(H2,34,38)(H,35,37)
InChIKeyRIJXGNACIQTPQJ-UHFFFAOYSA-N
MW540.72 g/mol
LogP7.32
Rot. Bonds12

About 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide

9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide (PubChem CID 138611564) has the molecular formula C30H38F2N4OS and a molecular weight of 540.72 g/mol. Its IUPAC name is 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide.

Molecular Properties

Compound Name9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide
PubChem CID138611564
Molecular FormulaC30H38F2N4OS
Molecular Weight540.72 g/mol
Exact Mass540.27
IUPAC Name9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide
SMILESNCCCCCCCCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H38F2N4OS/c31-30(32)15-13-24(14-16-30)36-20-26(21-8-7-9-22(18-21)29(34)38)25-12-11-23(19-27(25)36)35-28(37)10-5-3-1-2-4-6-17-33/h7-9,11-12,18-20,24H,1-6,10,13-17,33H2,(H2,34,38)(H,35,37)
InChIKeyRIJXGNACIQTPQJ-UHFFFAOYSA-N
XLogP7.32
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide
CID 138630511
N'-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethyl]nonanediamide
CID 138630190
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanamide
CID 138630189
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,7-dioxoazepan-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
CID 138629170
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-8-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-oxopropyl]amino]octanamide
CID 138629719
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide
CID 138630384
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
CID 166629568
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
CID 145401487
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide
CID 178117192
N-[4-(6-aminohexanoylamino)phenyl]cyclopropanecarboxamide
CID 61254205
3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide
CID 149107690

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide?
The IUPAC name of 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide (CID 138611564) is 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide.
What is the SMILES notation for 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide?
The canonical SMILES for 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide is NCCCCCCCCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide?
The InChIKey is RIJXGNACIQTPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4OS/c31-30(32)15-13-24(14-16-30)36-20-26(21-8-7-9-22(18-21)29(34)38)25-12-11-23(19-27(25)36)35-28(37)10-5-3-1-2-4-6-17-33/h7-9,11-12,18-20,24H,1-6,10,13-17,33H2,(H2,34,38)(H,35,37).
What are the key properties of 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide?
9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide has a molecular weight of 540.72 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]nonanamide is sourced from PubChem (CID 138611564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).