4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate

C32H36N4O6 — CID 67235537

IUPAC4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
SMILESCC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O
InChIInChI=1S/C17H20N2O3.C15H16N2O3/c1-4-22-16(21)12-6-5-11-7-14-15(20)18-9-17(2,3)10-19(14)13(11)8-12;1-15(2)7-16-13(18)12-5-9-3-4-10(14(19)20)6-11(9)17(12)8-15/h5-8H,4,9-10H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeySRWUHXSDVOMRMW-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.70
Rot. Bonds3

About 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate

4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate (PubChem CID 67235537) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate.

Molecular Properties

Compound Name4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
PubChem CID67235537
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
SMILESCC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O
InChIInChI=1S/C17H20N2O3.C15H16N2O3/c1-4-22-16(21)12-6-5-11-7-14-15(20)18-9-17(2,3)10-19(14)13(11)8-12;1-15(2)7-16-13(18)12-5-9-3-4-10(14(19)20)6-11(9)17(12)8-15/h5-8H,4,9-10H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeySRWUHXSDVOMRMW-UHFFFAOYSA-N
XLogP4.70
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?
The IUPAC name of 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate (CID 67235537) is 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate.
What is the SMILES notation for 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?
The canonical SMILES for 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate is CC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O.
What is the InChIKey of 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?
The InChIKey is SRWUHXSDVOMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C15H16N2O3/c1-4-22-16(21)12-6-5-11-7-14-15(20)18-9-17(2,3)10-19(14)13(11)8-12;1-15(2)7-16-13(18)12-5-9-3-4-10(14(19)20)6-11(9)17(12)8-15/h5-8H,4,9-10H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?
4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 4.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate is sourced from PubChem (CID 67235537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).