2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone

C21H21ClN6OS — CID 71101708

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone
SMILESCc1ccc2c(c1)C1CNCCC1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6OS/c1-13-2-7-18-16(10-13)17-11-23-9-8-19(17)27(18)20(29)12-30-21-24-25-26-28(21)15-5-3-14(22)4-6-15/h2-7,10,17,19,23H,8-9,11-12H2,1H3
InChIKeyKCPPYTYNCWMYHI-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.21
Rot. Bonds4

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone (PubChem CID 71101708) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone
PubChem CID71101708
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone
SMILESCc1ccc2c(c1)C1CNCCC1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6OS/c1-13-2-7-18-16(10-13)17-11-23-9-8-19(17)27(18)20(29)12-30-21-24-25-26-28(21)15-5-3-14(22)4-6-15/h2-7,10,17,19,23H,8-9,11-12H2,1H3
InChIKeyKCPPYTYNCWMYHI-UHFFFAOYSA-N
XLogP3.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 4240652
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2610511
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4809640
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 2445703
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31118650
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2369835
N-(3,5-dichlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616039
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone (CID 71101708) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone is Cc1ccc2c(c1)C1CNCCC1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone?
The InChIKey is KCPPYTYNCWMYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-13-2-7-18-16(10-13)17-11-23-9-8-19(17)27(18)20(29)12-30-21-24-25-26-28(21)15-5-3-14(22)4-6-15/h2-7,10,17,19,23H,8-9,11-12H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone has a molecular weight of 440.96 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(8-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone is sourced from PubChem (CID 71101708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).