1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride

C19H23ClN2OS — CID 6603214

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14;/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3;1H
InChIKeyBZULLYNDCALORP-UHFFFAOYSA-N
MW362.93 g/mol
LogP3.86
Rot. Bonds2

About 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride (PubChem CID 6603214) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride
PubChem CID6603214
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14;/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3;1H
InChIKeyBZULLYNDCALORP-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride (CID 6603214) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1.Cl.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride?
The InChIKey is BZULLYNDCALORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.ClH/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14;/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3;1H.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride is sourced from PubChem (CID 6603214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).