8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C19H19ClN2S — CID 59454994

IUPAC8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cccs1
InChIInChI=1S/C19H19ClN2S/c1-13(19-4-3-9-23-19)11-22-17-6-5-14(20)10-15(17)16-12-21(2)8-7-18(16)22/h3-6,9-11H,7-8,12H2,1-2H3/b13-11+
InChIKeyRBGXNADHMNUIIF-ACCUITESSA-N
MW342.90 g/mol
LogP5.36
Rot. Bonds2

About 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59454994) has the molecular formula C19H19ClN2S and a molecular weight of 342.90 g/mol. Its IUPAC name is 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59454994
Molecular FormulaC19H19ClN2S
Molecular Weight342.90 g/mol
Exact Mass342.10
IUPAC Name8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cccs1
InChIInChI=1S/C19H19ClN2S/c1-13(19-4-3-9-23-19)11-22-17-6-5-14(20)10-15(17)16-12-21(2)8-7-18(16)22/h3-6,9-11H,7-8,12H2,1-2H3/b13-11+
InChIKeyRBGXNADHMNUIIF-ACCUITESSA-N
XLogP5.36
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.90
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59454994) is 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cccs1.
What is the InChIKey of 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is RBGXNADHMNUIIF-ACCUITESSA-N. The full InChI is InChI=1S/C19H19ClN2S/c1-13(19-4-3-9-23-19)11-22-17-6-5-14(20)10-15(17)16-12-21(2)8-7-18(16)22/h3-6,9-11H,7-8,12H2,1-2H3/b13-11+.
What are the key properties of 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 342.90 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59454994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).