2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid

C34H31N5O6 — CID 158158902

IUPAC2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
SMILESNC(=O)c1ccccc1CC(=O)c1ccc2cc3n(c2c1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C21H19N3O3.C13H12N2O3/c22-20(26)16-5-2-1-4-13(16)12-19(25)15-7-6-14-10-18-21(27)23-8-3-9-24(18)17(14)11-15;16-12-11-6-8-2-3-9(13(17)18)7-10(8)15(11)5-1-4-14-12/h1-2,4-7,10-11H,3,8-9,12H2,(H2,22,26)(H,23,27);2-3,6-7H,1,4-5H2,(H,14,16)(H,17,18)
InChIKeyFWAJHBJFVYLAJV-UHFFFAOYSA-N
MW605.65 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid

2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid (PubChem CID 158158902) has the molecular formula C34H31N5O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
PubChem CID158158902
Molecular FormulaC34H31N5O6
Molecular Weight605.65 g/mol
Exact Mass605.23
IUPAC Name2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
SMILESNC(=O)c1ccccc1CC(=O)c1ccc2cc3n(c2c1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C21H19N3O3.C13H12N2O3/c22-20(26)16-5-2-1-4-13(16)12-19(25)15-7-6-14-10-18-21(27)23-8-3-9-24(18)17(14)11-15;16-12-11-6-8-2-3-9(13(17)18)7-10(8)15(11)5-1-4-14-12/h1-2,4-7,10-11H,3,8-9,12H2,(H2,22,26)(H,23,27);2-3,6-7H,1,4-5H2,(H,14,16)(H,17,18)
InChIKeyFWAJHBJFVYLAJV-UHFFFAOYSA-N
XLogP3.77
TPSA165.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.65
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid (CID 158158902) is 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid is NC(=O)c1ccccc1CC(=O)c1ccc2cc3n(c2c1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
The InChIKey is FWAJHBJFVYLAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3.C13H12N2O3/c22-20(26)16-5-2-1-4-13(16)12-19(25)15-7-6-14-10-18-21(27)23-8-3-9-24(18)17(14)11-15;16-12-11-6-8-2-3-9(13(17)18)7-10(8)15(11)5-1-4-14-12/h1-2,4-7,10-11H,3,8-9,12H2,(H2,22,26)(H,23,27);2-3,6-7H,1,4-5H2,(H,14,16)(H,17,18).
What are the key properties of 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid has a molecular weight of 605.65 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid is sourced from PubChem (CID 158158902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).