4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

C23H24N6O2S — CID 20904665

IUPAC4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3c[nH]c4ccccc34)nnc12
InChIInChI=1S/C23H24N6O2S/c1-2-28-22(31)21-18(11-13-32-21)29-19(26-27-23(28)29)8-5-9-20(30)24-12-10-15-14-25-17-7-4-3-6-16(15)17/h3-4,6-7,11,13-14,25H,2,5,8-10,12H2,1H3,(H,24,30)
InChIKeyLDFUFCKOBASEJZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.29
Rot. Bonds8

About 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide (PubChem CID 20904665) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
PubChem CID20904665
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3c[nH]c4ccccc34)nnc12
InChIInChI=1S/C23H24N6O2S/c1-2-28-22(31)21-18(11-13-32-21)29-19(26-27-23(28)29)8-5-9-20(30)24-12-10-15-14-25-17-7-4-3-6-16(15)17/h3-4,6-7,11,13-14,25H,2,5,8-10,12H2,1H3,(H,24,30)
InChIKeyLDFUFCKOBASEJZ-UHFFFAOYSA-N
XLogP3.29
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide with MolForge

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Related Compounds

3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761970
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904635
N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761797
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761768
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761947
N-(3,4-dimethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904689
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-prop-2-enylpropanamide
CID 50743146
N-(3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904694
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-(2-ethoxyethyl)-4-(1H-indol-3-yl)butanamide
CID 43591663
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The IUPAC name of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide (CID 20904665) is 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide is CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3c[nH]c4ccccc34)nnc12.
What is the InChIKey of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The InChIKey is LDFUFCKOBASEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-2-28-22(31)21-18(11-13-32-21)29-19(26-27-23(28)29)8-5-9-20(30)24-12-10-15-14-25-17-7-4-3-6-16(15)17/h3-4,6-7,11,13-14,25H,2,5,8-10,12H2,1H3,(H,24,30).
What are the key properties of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide has a molecular weight of 448.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide is sourced from PubChem (CID 20904665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).