5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole

C25H23N3O5S — CID 102134771

IUPAC5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-19-10-6-17(7-11-19)21-14-15-27(16-23-22-4-2-3-5-24(22)26-25(21)23)34(31,32)20-12-8-18(9-13-20)28(29)30/h2-13,21,26H,14-16H2,1H3
InChIKeyHMWPDCDIIWBOHR-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.81
Rot. Bonds5

About 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole

5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole (PubChem CID 102134771) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole
PubChem CID102134771
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-19-10-6-17(7-11-19)21-14-15-27(16-23-22-4-2-3-5-24(22)26-25(21)23)34(31,32)20-12-8-18(9-13-20)28(29)30/h2-13,21,26H,14-16H2,1H3
InChIKeyHMWPDCDIIWBOHR-UHFFFAOYSA-N
XLogP4.81
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 102365958
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
CID 113086654
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
N-methyl-4-nitro-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 170652555
(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole (CID 102134771) is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole is COc1ccc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)Cc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole?
The InChIKey is HMWPDCDIIWBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-33-19-10-6-17(7-11-19)21-14-15-27(16-23-22-4-2-3-5-24(22)26-25(21)23)34(31,32)20-12-8-18(9-13-20)28(29)30/h2-13,21,26H,14-16H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole?
5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole has a molecular weight of 477.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole is sourced from PubChem (CID 102134771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).