[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate

C24H26ClNO2S — CID 90919427

IUPAC[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate
SMILESCCc1ccc2c(c(Cc3ccc(Cl)cc3)c3n2CCCC3OC(C)=O)c1SC
InChIInChI=1S/C24H26ClNO2S/c1-4-17-9-12-20-22(24(17)29-3)19(14-16-7-10-18(25)11-8-16)23-21(28-15(2)27)6-5-13-26(20)23/h7-12,21H,4-6,13-14H2,1-3H3
InChIKeyTUPPGNLVLRKXIX-UHFFFAOYSA-N
MW428.00 g/mol
LogP6.57
Rot. Bonds5

About [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate

[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate (PubChem CID 90919427) has the molecular formula C24H26ClNO2S and a molecular weight of 428.00 g/mol. Its IUPAC name is [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate.

Molecular Properties

Compound Name[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate
PubChem CID90919427
Molecular FormulaC24H26ClNO2S
Molecular Weight428.00 g/mol
Exact Mass427.14
IUPAC Name[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate
SMILESCCc1ccc2c(c(Cc3ccc(Cl)cc3)c3n2CCCC3OC(C)=O)c1SC
InChIInChI=1S/C24H26ClNO2S/c1-4-17-9-12-20-22(24(17)29-3)19(14-16-7-10-18(25)11-8-16)23-21(28-15(2)27)6-5-13-26(20)23/h7-12,21H,4-6,13-14H2,1-3H3
InChIKeyTUPPGNLVLRKXIX-UHFFFAOYSA-N
XLogP6.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate with MolForge

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Related Compounds

[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
CID 91526948
[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate
CID 91340157
[4-(trideuteriomethoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
CID 10635212
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4062713
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene
CID 19776556
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 67866847
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
2-(4-chlorophenyl)-1-cyclobutylethanone
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Frequently Asked Questions

What is the IUPAC name of [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate?
The IUPAC name of [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate (CID 90919427) is [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate.
What is the SMILES notation for [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate?
The canonical SMILES for [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate is CCc1ccc2c(c(Cc3ccc(Cl)cc3)c3n2CCCC3OC(C)=O)c1SC.
What is the InChIKey of [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate?
The InChIKey is TUPPGNLVLRKXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2S/c1-4-17-9-12-20-22(24(17)29-3)19(14-16-7-10-18(25)11-8-16)23-21(28-15(2)27)6-5-13-26(20)23/h7-12,21H,4-6,13-14H2,1-3H3.
What are the key properties of [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate?
[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate has a molecular weight of 428.00 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate is sourced from PubChem (CID 90919427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).