3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one

C21H20Cl2N2OS — CID 155549373

IUPAC3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one
SMILESCCN(CC)CCn1c2ccc(Cl)cc2c2sc3cc(Cl)ccc3c(=O)c21
InChIInChI=1S/C21H20Cl2N2OS/c1-3-24(4-2)9-10-25-17-8-6-13(22)11-16(17)21-19(25)20(26)15-7-5-14(23)12-18(15)27-21/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyNTOOTZDSMKPUSD-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.02
Rot. Bonds5

About 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one

3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one (PubChem CID 155549373) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one.

Molecular Properties

Compound Name3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one
PubChem CID155549373
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC Name3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one
SMILESCCN(CC)CCn1c2ccc(Cl)cc2c2sc3cc(Cl)ccc3c(=O)c21
InChIInChI=1S/C21H20Cl2N2OS/c1-3-24(4-2)9-10-25-17-8-6-13(22)11-16(17)21-19(25)20(26)15-7-5-14(23)12-18(15)27-21/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyNTOOTZDSMKPUSD-UHFFFAOYSA-N
XLogP6.02
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 71580881
1H-Indole-2-carboxamide, 5-chloro-3-[(2-methylphenyl)thio]-
CID 506849
N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro[1,4]thiazino[2,3,4-hi]indole-5-carboxamide
CID 16022415
3-Chloro-10-[2-(dimethylamino)ethyl]thiochromeno[3,2-b]indol-11-one
CID 44249211
3-Chloro-10-[3-(dimethylamino)propyl]thiochromeno[3,2-b]indol-11-one
CID 44249213
3-Chloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one
CID 44249332
3-Chloro-10-[3-(diethylamino)propyl]thiochromeno[3,2-b]indol-11-one
CID 44249333
3,7-Dichloro-10-[2-(dimethylamino)ethyl]thiochromeno[3,2-b]indol-11-one
CID 155523385
13-Chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
CID 155529623
13-Chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
CID 155534957
3-chloro-10H-thiochromeno[3,2-b]indol-11-one
CID 44249433
6-Chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
CID 118722167

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one?
The IUPAC name of 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one (CID 155549373) is 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one.
What is the SMILES notation for 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one?
The canonical SMILES for 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one is CCN(CC)CCn1c2ccc(Cl)cc2c2sc3cc(Cl)ccc3c(=O)c21.
What is the InChIKey of 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one?
The InChIKey is NTOOTZDSMKPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-3-24(4-2)9-10-25-17-8-6-13(22)11-16(17)21-19(25)20(26)15-7-5-14(23)12-18(15)27-21/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one?
3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one has a molecular weight of 419.38 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-10-[2-(diethylamino)ethyl]thiochromeno[3,2-b]indol-11-one is sourced from PubChem (CID 155549373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).