2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H22N4S — CID 53371974

IUPAC2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2-c2cscc2-c2ccnn2C)CCN(C)C1
InChIInChI=1S/C21H22N4S/c1-14-4-5-19-15(10-14)16-11-23(2)9-7-20(16)25(19)21-13-26-12-17(21)18-6-8-22-24(18)3/h4-6,8,10,12-13H,7,9,11H2,1-3H3
InChIKeyJEHSRGUUIUOMCF-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.39
Rot. Bonds2

About 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 53371974) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID53371974
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2-c2cscc2-c2ccnn2C)CCN(C)C1
InChIInChI=1S/C21H22N4S/c1-14-4-5-19-15(10-14)16-11-23(2)9-7-20(16)25(19)21-13-26-12-17(21)18-6-8-22-24(18)3/h4-6,8,10,12-13H,7,9,11H2,1-3H3
InChIKeyJEHSRGUUIUOMCF-UHFFFAOYSA-N
XLogP4.39
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 53371974) is 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2-c2cscc2-c2ccnn2C)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JEHSRGUUIUOMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-14-4-5-19-15(10-14)16-11-23(2)9-7-20(16)25(19)21-13-26-12-17(21)18-6-8-22-24(18)3/h4-6,8,10,12-13H,7,9,11H2,1-3H3.
What are the key properties of 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 362.50 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[4-(2-methylpyrazol-3-yl)thiophen-3-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 53371974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).