ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C28H27N3O3S — CID 10480538

IUPACethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2sc(-c3ccccc3)nc2C)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C28H27N3O3S/c1-5-34-27(33)20-15-31(16-28(3,4)22-19-13-9-10-14-21(19)30-23(20)22)26(32)24-17(2)29-25(35-24)18-11-7-6-8-12-18/h6-15,30H,5,16H2,1-4H3
InChIKeyZLPHGUHGGABXMN-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.94
Rot. Bonds4

About ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 10480538) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID10480538
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Nameethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2sc(-c3ccccc3)nc2C)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C28H27N3O3S/c1-5-34-27(33)20-15-31(16-28(3,4)22-19-13-9-10-14-21(19)30-23(20)22)26(32)24-17(2)29-25(35-24)18-11-7-6-8-12-18/h6-15,30H,5,16H2,1-4H3
InChIKeyZLPHGUHGGABXMN-UHFFFAOYSA-N
XLogP5.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 10480538) is ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2sc(-c3ccccc3)nc2C)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is ZLPHGUHGGABXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-5-34-27(33)20-15-31(16-28(3,4)22-19-13-9-10-14-21(19)30-23(20)22)26(32)24-17(2)29-25(35-24)18-11-7-6-8-12-18/h6-15,30H,5,16H2,1-4H3.
What are the key properties of ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 10480538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).