4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide

C22H29N3O2 — CID 90654659

IUPAC4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide
SMILESCN1CCCC2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)C2C1
InChIInChI=1S/C22H29N3O2/c1-22(2)11-17-20(19(26)12-22)16-5-4-10-24(3)13-18(16)25(17)15-8-6-14(7-9-15)21(23)27/h6-9,16,18H,4-5,10-13H2,1-3H3,(H2,23,27)
InChIKeyDYLPCDNAHCLYIV-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.96
Rot. Bonds2

About 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide

4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide (PubChem CID 90654659) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide.

Molecular Properties

Compound Name4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide
PubChem CID90654659
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide
SMILESCN1CCCC2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)C2C1
InChIInChI=1S/C22H29N3O2/c1-22(2)11-17-20(19(26)12-22)16-5-4-10-24(3)13-18(16)25(17)15-8-6-14(7-9-15)21(23)27/h6-9,16,18H,4-5,10-13H2,1-3H3,(H2,23,27)
InChIKeyDYLPCDNAHCLYIV-UHFFFAOYSA-N
XLogP2.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide?
The IUPAC name of 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide (CID 90654659) is 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide.
What is the SMILES notation for 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide?
The canonical SMILES for 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide is CN1CCCC2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)C2C1.
What is the InChIKey of 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide?
The InChIKey is DYLPCDNAHCLYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-22(2)11-17-20(19(26)12-22)16-5-4-10-24(3)13-18(16)25(17)15-8-6-14(7-9-15)21(23)27/h6-9,16,18H,4-5,10-13H2,1-3H3,(H2,23,27).
What are the key properties of 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide?
4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide has a molecular weight of 367.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8,8-trimethyl-6-oxo-1,3,4,5,5a,7,9,10a-octahydroazepino[3,4-b]indol-10-yl)benzamide is sourced from PubChem (CID 90654659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).