(8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide

C27H31N3O4 — CID 91086296

IUPAC(8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESCc1c(C)n(Cc2ccc(C(=O)N[C@@H]3CC4(CCCO4)CC3C(=O)NO)cc2)c2ccccc12
InChIInChI=1S/C27H31N3O4/c1-17-18(2)30(24-7-4-3-6-21(17)24)16-19-8-10-20(11-9-19)25(31)28-23-15-27(12-5-13-34-27)14-22(23)26(32)29-33/h3-4,6-11,22-23,33H,5,12-16H2,1-2H3,(H,28,31)(H,29,32)/t22?,23-,27?/m1/s1
InChIKeyVNKJRGKYRZUPHX-ZOCBXBDSSA-N
MW461.56 g/mol
LogP3.87
Rot. Bonds5

About (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide

(8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (PubChem CID 91086296) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
PubChem CID91086296
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESCc1c(C)n(Cc2ccc(C(=O)N[C@@H]3CC4(CCCO4)CC3C(=O)NO)cc2)c2ccccc12
InChIInChI=1S/C27H31N3O4/c1-17-18(2)30(24-7-4-3-6-21(17)24)16-19-8-10-20(11-9-19)25(31)28-23-15-27(12-5-13-34-27)14-22(23)26(32)29-33/h3-4,6-11,22-23,33H,5,12-16H2,1-2H3,(H,28,31)(H,29,32)/t22?,23-,27?/m1/s1
InChIKeyVNKJRGKYRZUPHX-ZOCBXBDSSA-N
XLogP3.87
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (CID 91086296) is (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is Cc1c(C)n(Cc2ccc(C(=O)N[C@@H]3CC4(CCCO4)CC3C(=O)NO)cc2)c2ccccc12.
What is the InChIKey of (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The InChIKey is VNKJRGKYRZUPHX-ZOCBXBDSSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-18(2)30(24-7-4-3-6-21(17)24)16-19-8-10-20(11-9-19)25(31)28-23-15-27(12-5-13-34-27)14-22(23)26(32)29-33/h3-4,6-11,22-23,33H,5,12-16H2,1-2H3,(H,28,31)(H,29,32)/t22?,23-,27?/m1/s1.
What are the key properties of (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
(8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[[4-[(2,3-dimethylindol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 91086296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).