(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione

C23H28N6O3S — CID 162395960

IUPAC(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
SMILESCCCCCN1C(=O)/C(=c2\sc3n(c2=O)C2C(NN=3)N(CC)C(=O)N2CC)c2ccccc21
InChIInChI=1S/C23H28N6O3S/c1-4-7-10-13-28-15-12-9-8-11-14(15)16(20(28)30)17-21(31)29-19-18(24-25-22(29)33-17)26(5-2)23(32)27(19)6-3/h8-9,11-12,18-19,24H,4-7,10,13H2,1-3H3/b17-16-
InChIKeyBGGMQXPJIBGHSY-MSUUIHNZSA-N
MW468.58 g/mol
LogP1.39
Rot. Bonds6

About (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione

(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione (PubChem CID 162395960) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione.

Molecular Properties

Compound Name(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
PubChem CID162395960
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
SMILESCCCCCN1C(=O)/C(=c2\sc3n(c2=O)C2C(NN=3)N(CC)C(=O)N2CC)c2ccccc21
InChIInChI=1S/C23H28N6O3S/c1-4-7-10-13-28-15-12-9-8-11-14(15)16(20(28)30)17-21(31)29-19-18(24-25-22(29)33-17)26(5-2)23(32)27(19)6-3/h8-9,11-12,18-19,24H,4-7,10,13H2,1-3H3/b17-16-
InChIKeyBGGMQXPJIBGHSY-MSUUIHNZSA-N
XLogP1.39
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione with MolForge

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Related Compounds

(11Z)-11-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]-4,6-diethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 162394910
methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118573
ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98337462
(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804482
2-(1-butyl-2-oxoindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3875195
(2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126392102
prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143817
ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126393354
ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126395538
methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99657988
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3378651

Frequently Asked Questions

What is the IUPAC name of (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The IUPAC name of (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione (CID 162395960) is (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione.
What is the SMILES notation for (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The canonical SMILES for (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione is CCCCCN1C(=O)/C(=c2\sc3n(c2=O)C2C(NN=3)N(CC)C(=O)N2CC)c2ccccc21.
What is the InChIKey of (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The InChIKey is BGGMQXPJIBGHSY-MSUUIHNZSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-4-7-10-13-28-15-12-9-8-11-14(15)16(20(28)30)17-21(31)29-19-18(24-25-22(29)33-17)26(5-2)23(32)27(19)6-3/h8-9,11-12,18-19,24H,4-7,10,13H2,1-3H3/b17-16-.
What are the key properties of (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione has a molecular weight of 468.58 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione is sourced from PubChem (CID 162395960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).