(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone

C32H37N3O4S — CID 46896700

IUPAC(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(C(=O)N4CCC5(CCN(Cc6ccccc6)C5)C4)cc32)c(C)c1
InChIInChI=1S/C32H37N3O4S/c1-23-17-28(39-3)18-24(2)30(23)40(37,38)35-14-11-26-9-10-27(19-29(26)35)31(36)34-16-13-32(22-34)12-15-33(21-32)20-25-7-5-4-6-8-25/h4-10,17-19H,11-16,20-22H2,1-3H3
InChIKeyQJRJFJFLDOXWDW-UHFFFAOYSA-N
MW559.73 g/mol
LogP4.80
Rot. Bonds6

About (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone

(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone (PubChem CID 46896700) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone.

Molecular Properties

Compound Name(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone
PubChem CID46896700
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
IUPAC Name(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(C(=O)N4CCC5(CCN(Cc6ccccc6)C5)C4)cc32)c(C)c1
InChIInChI=1S/C32H37N3O4S/c1-23-17-28(39-3)18-24(2)30(23)40(37,38)35-14-11-26-9-10-27(19-29(26)35)31(36)34-16-13-32(22-34)12-15-33(21-32)20-25-7-5-4-6-8-25/h4-10,17-19H,11-16,20-22H2,1-3H3
InChIKeyQJRJFJFLDOXWDW-UHFFFAOYSA-N
XLogP4.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone?
The IUPAC name of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone (CID 46896700) is (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone.
What is the SMILES notation for (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone?
The canonical SMILES for (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone is COc1cc(C)c(S(=O)(=O)N2CCc3ccc(C(=O)N4CCC5(CCN(Cc6ccccc6)C5)C4)cc32)c(C)c1.
What is the InChIKey of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone?
The InChIKey is QJRJFJFLDOXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-23-17-28(39-3)18-24(2)30(23)40(37,38)35-14-11-26-9-10-27(19-29(26)35)31(36)34-16-13-32(22-34)12-15-33(21-32)20-25-7-5-4-6-8-25/h4-10,17-19H,11-16,20-22H2,1-3H3.
What are the key properties of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone?
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone has a molecular weight of 559.73 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone is sourced from PubChem (CID 46896700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).