1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole

C35H34N2O2S — CID 139091551

IUPAC1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole
SMILESCc1ccc(S(=O)(=O)C2=CN(Cc3ccccc3)CCC[C@@H]2c2cc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C35H34N2O2S/c1-27-18-20-31(21-19-27)40(38,39)35-26-36(24-28-11-4-2-5-12-28)22-10-16-32(35)34-23-30-15-8-9-17-33(30)37(34)25-29-13-6-3-7-14-29/h2-9,11-15,17-21,23,26,32H,10,16,22,24-25H2,1H3/t32-/m1/s1
InChIKeySTWIGSSNOKPZOU-JGCGQSQUSA-N
MW546.74 g/mol
LogP7.69
Rot. Bonds7

About 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole

1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole (PubChem CID 139091551) has the molecular formula C35H34N2O2S and a molecular weight of 546.74 g/mol. Its IUPAC name is 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole.

Molecular Properties

Compound Name1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole
PubChem CID139091551
Molecular FormulaC35H34N2O2S
Molecular Weight546.74 g/mol
Exact Mass546.23
IUPAC Name1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole
SMILESCc1ccc(S(=O)(=O)C2=CN(Cc3ccccc3)CCC[C@@H]2c2cc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C35H34N2O2S/c1-27-18-20-31(21-19-27)40(38,39)35-26-36(24-28-11-4-2-5-12-28)22-10-16-32(35)34-23-30-15-8-9-17-33(30)37(34)25-29-13-6-3-7-14-29/h2-9,11-15,17-21,23,26,32H,10,16,22,24-25H2,1H3/t32-/m1/s1
InChIKeySTWIGSSNOKPZOU-JGCGQSQUSA-N
XLogP7.69
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole?
The IUPAC name of 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole (CID 139091551) is 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole.
What is the SMILES notation for 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole?
The canonical SMILES for 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole is Cc1ccc(S(=O)(=O)C2=CN(Cc3ccccc3)CCC[C@@H]2c2cc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole?
The InChIKey is STWIGSSNOKPZOU-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H34N2O2S/c1-27-18-20-31(21-19-27)40(38,39)35-26-36(24-28-11-4-2-5-12-28)22-10-16-32(35)34-23-30-15-8-9-17-33(30)37(34)25-29-13-6-3-7-14-29/h2-9,11-15,17-21,23,26,32H,10,16,22,24-25H2,1H3/t32-/m1/s1.
What are the key properties of 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole?
1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole has a molecular weight of 546.74 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(5R)-1-benzyl-6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-5-yl]indole is sourced from PubChem (CID 139091551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).