(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole

C28H28N2O3S — CID 166448863

IUPAC(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)/C2=C/CCOCc2ccccc2)cc1
InChIInChI=1S/C28H28N2O3S/c1-21-13-15-23(16-14-21)34(31,32)30-18-17-25-24-10-5-6-11-26(24)29-28(25)27(30)12-7-19-33-20-22-8-3-2-4-9-22/h2-6,8-16,29H,7,17-20H2,1H3/b27-12-
InChIKeyYOTUQCKWTUPUNJ-PPDIBHTLSA-N
MW472.61 g/mol
LogP5.67
Rot. Bonds7

About (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole

(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 166448863) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID166448863
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)/C2=C/CCOCc2ccccc2)cc1
InChIInChI=1S/C28H28N2O3S/c1-21-13-15-23(16-14-21)34(31,32)30-18-17-25-24-10-5-6-11-26(24)29-28(25)27(30)12-7-19-33-20-22-8-3-2-4-9-22/h2-6,8-16,29H,7,17-20H2,1H3/b27-12-
InChIKeyYOTUQCKWTUPUNJ-PPDIBHTLSA-N
XLogP5.67
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole with MolForge

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Related Compounds

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1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
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CID 86136582
(2E)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2-(2-phenylethylidene)pyrrolidine
CID 102272903
propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640448
4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 25010887
[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 166448863) is (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole is Cc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)/C2=C/CCOCc2ccccc2)cc1.
What is the InChIKey of (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is YOTUQCKWTUPUNJ-PPDIBHTLSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-21-13-15-23(16-14-21)34(31,32)30-18-17-25-24-10-5-6-11-26(24)29-28(25)27(30)12-7-19-33-20-22-8-3-2-4-9-22/h2-6,8-16,29H,7,17-20H2,1H3/b27-12-.
What are the key properties of (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole?
(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 472.61 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 166448863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).