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

C22H23ClN6OS — CID 4240652

IUPAC2-[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
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3
InChIKeyGJNBAISSZRNGTM-UHFFFAOYSA-N
MW454.99 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 4240652) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID4240652
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Name2-[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
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3
InChIKeyGJNBAISSZRNGTM-UHFFFAOYSA-N
XLogP3.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 4214403
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
CID 10366424
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 16762717
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-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is GJNBAISSZRNGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 454.99 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 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-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone is sourced from PubChem (CID 4240652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).