N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide

C24H27ClN2O2S — CID 87854240

IUPACN-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
SMILESCCC(C)NC(=O)Cc1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(OC)cc12
InChIInChI=1S/C24H27ClN2O2S/c1-6-15(3)26-23(28)12-18-16(4)27(24(30)17-9-7-14(2)8-10-17)21-13-20(25)22(29-5)11-19(18)21/h7-11,13,15H,6,12H2,1-5H3,(H,26,28)
InChIKeyHEZHKQVMHOXWIR-UHFFFAOYSA-N
MW443.01 g/mol
LogP5.60
Rot. Bonds6

About N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide

N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide (PubChem CID 87854240) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
PubChem CID87854240
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC NameN-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
SMILESCCC(C)NC(=O)Cc1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(OC)cc12
InChIInChI=1S/C24H27ClN2O2S/c1-6-15(3)26-23(28)12-18-16(4)27(24(30)17-9-7-14(2)8-10-17)21-13-20(25)22(29-5)11-19(18)21/h7-11,13,15H,6,12H2,1-5H3,(H,26,28)
InChIKeyHEZHKQVMHOXWIR-UHFFFAOYSA-N
XLogP5.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 69486050
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
2-[[2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485462
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485542
3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87893501
2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-N-ethylacetamide
CID 69488215
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 87893493
N-butan-2-yl-2-[5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide
CID 69487707
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91047057
(6-chloro-5-methoxy-2-methylindol-1-yl)-(4-methylphenyl)methanethione
CID 90997343
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide (CID 87854240) is N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide is CCC(C)NC(=O)Cc1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(OC)cc12.
What is the InChIKey of N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide?
The InChIKey is HEZHKQVMHOXWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-6-15(3)26-23(28)12-18-16(4)27(24(30)17-9-7-14(2)8-10-17)21-13-20(25)22(29-5)11-19(18)21/h7-11,13,15H,6,12H2,1-5H3,(H,26,28).
What are the key properties of N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide?
N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide has a molecular weight of 443.01 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide is sourced from PubChem (CID 87854240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).