(4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde

C26H25N3O3S — CID 175118243

IUPAC(4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde
SMILESC[C@@H]1CC(C=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)Cc3ccccc3)c2N1
InChIInChI=1S/C26H25N3O3S/c1-18-14-21(16-30)28-23-12-7-11-22(26(23)27-18)25-15-20-10-5-6-13-24(20)29(25)33(31,32)17-19-8-3-2-4-9-19/h2-13,15-16,18,21,27-28H,14,17H2,1H3/t18-,21?/m1/s1
InChIKeySUXYBUXRFWUHQL-ITUIMRKVSA-N
MW459.57 g/mol
LogP4.87
Rot. Bonds5

About (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde

(4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde (PubChem CID 175118243) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name(4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde
PubChem CID175118243
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde
SMILESC[C@@H]1CC(C=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)Cc3ccccc3)c2N1
InChIInChI=1S/C26H25N3O3S/c1-18-14-21(16-30)28-23-12-7-11-22(26(23)27-18)25-15-20-10-5-6-13-24(20)29(25)33(31,32)17-19-8-3-2-4-9-19/h2-13,15-16,18,21,27-28H,14,17H2,1H3/t18-,21?/m1/s1
InChIKeySUXYBUXRFWUHQL-ITUIMRKVSA-N
XLogP4.87
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol
CID 155073347
1-benzylsulfonyl-2-iodoindole
CID 146689945
(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 147634792
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578003
2-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine
CID 58733423
1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
CID 155073257

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
The IUPAC name of (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde (CID 175118243) is (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
The canonical SMILES for (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde is C[C@@H]1CC(C=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)Cc3ccccc3)c2N1.
What is the InChIKey of (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
The InChIKey is SUXYBUXRFWUHQL-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-18-14-21(16-30)28-23-12-7-11-22(26(23)27-18)25-15-20-10-5-6-13-24(20)29(25)33(31,32)17-19-8-3-2-4-9-19/h2-13,15-16,18,21,27-28H,14,17H2,1H3/t18-,21?/m1/s1.
What are the key properties of (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde?
(4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde has a molecular weight of 459.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1-benzylsulfonylindol-2-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 175118243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).