5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide

C30H43ClN2O4SSi — CID 23368658

IUPAC5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O[Si](C)(C)C)(C3CCCCC3)C2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C30H43ClN2O4SSi/c1-21(2)18-19-32-29(34)28-30(37-39(4,5)6,23-10-8-7-9-11-23)26-20-24(31)14-17-27(26)33(28)38(35,36)25-15-12-22(3)13-16-25/h12-17,20-21,23,28H,7-11,18-19H2,1-6H3,(H,32,34)
InChIKeyXVBNJKFLSGDAKM-UHFFFAOYSA-N
MW591.29 g/mol
LogP7.02
Rot. Bonds9

About 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide

5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide (PubChem CID 23368658) has the molecular formula C30H43ClN2O4SSi and a molecular weight of 591.29 g/mol. Its IUPAC name is 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide
PubChem CID23368658
Molecular FormulaC30H43ClN2O4SSi
Molecular Weight591.29 g/mol
Exact Mass590.24
IUPAC Name5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O[Si](C)(C)C)(C3CCCCC3)C2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C30H43ClN2O4SSi/c1-21(2)18-19-32-29(34)28-30(37-39(4,5)6,23-10-8-7-9-11-23)26-20-24(31)14-17-27(26)33(28)38(35,36)25-15-12-22(3)13-16-25/h12-17,20-21,23,28H,7-11,18-19H2,1-6H3,(H,32,34)
InChIKeyXVBNJKFLSGDAKM-UHFFFAOYSA-N
XLogP7.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.29
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574370
N-[2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylbutyl)oxamide
CID 41196002
1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 10554562
1-[(3aS,4S,9bR)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 101017858
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2S)-1-[5-chloro-3-cyclohexyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
CID 57140180
(3R)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26253365
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129423466
1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 20909467

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide (CID 23368658) is 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide is Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O[Si](C)(C)C)(C3CCCCC3)C2C(=O)NCCC(C)C)cc1.
What is the InChIKey of 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide?
The InChIKey is XVBNJKFLSGDAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN2O4SSi/c1-21(2)18-19-32-29(34)28-30(37-39(4,5)6,23-10-8-7-9-11-23)26-20-24(31)14-17-27(26)33(28)38(35,36)25-15-12-22(3)13-16-25/h12-17,20-21,23,28H,7-11,18-19H2,1-6H3,(H,32,34).
What are the key properties of 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide?
5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide has a molecular weight of 591.29 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide is sourced from PubChem (CID 23368658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).