(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole

C23H28ClNO2S — CID 44603671

IUPAC(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
SMILESC=C1c2ccc(Cl)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCCC
InChIInChI=1S/C23H28ClNO2S/c1-4-5-6-7-8-9-22-18(3)21-15-12-19(24)16-23(21)25(22)28(26,27)20-13-10-17(2)11-14-20/h10-16,22H,3-9H2,1-2H3/t22-/m1/s1
InChIKeyBMMOJVOQTUFDSP-JOCHJYFZSA-N
MW418.00 g/mol
LogP6.60
Rot. Bonds8

About (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole

(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole (PubChem CID 44603671) has the molecular formula C23H28ClNO2S and a molecular weight of 418.00 g/mol. Its IUPAC name is (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole.

Molecular Properties

Compound Name(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
PubChem CID44603671
Molecular FormulaC23H28ClNO2S
Molecular Weight418.00 g/mol
Exact Mass417.15
IUPAC Name(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
SMILESC=C1c2ccc(Cl)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCCC
InChIInChI=1S/C23H28ClNO2S/c1-4-5-6-7-8-9-22-18(3)21-15-12-19(24)16-23(21)25(22)28(26,27)20-13-10-17(2)11-14-20/h10-16,22H,3-9H2,1-2H3/t22-/m1/s1
InChIKeyBMMOJVOQTUFDSP-JOCHJYFZSA-N
XLogP6.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.00
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
CID 11501904
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CID 154714751
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
CID 10500564
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
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(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 177386607
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 132554336
3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 11783705

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole?
The IUPAC name of (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole (CID 44603671) is (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole.
What is the SMILES notation for (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole?
The canonical SMILES for (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole is C=C1c2ccc(Cl)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCCC.
What is the InChIKey of (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole?
The InChIKey is BMMOJVOQTUFDSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28ClNO2S/c1-4-5-6-7-8-9-22-18(3)21-15-12-19(24)16-23(21)25(22)28(26,27)20-13-10-17(2)11-14-20/h10-16,22H,3-9H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole?
(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole has a molecular weight of 418.00 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole is sourced from PubChem (CID 44603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).