2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole

C18H18ClN3S — CID 59454900

IUPAC2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1nccs1
InChIInChI=1S/C18H18ClN3S/c1-12(18-20-6-8-23-18)10-22-16-4-3-13(19)9-14(16)15-11-21(2)7-5-17(15)22/h3-4,6,8-10H,5,7,11H2,1-2H3/b12-10+
InChIKeyPMUZVOQKJCNDGE-ZRDIBKRKSA-N
MW343.88 g/mol
LogP4.76
Rot. Bonds2

About 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole

2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole (PubChem CID 59454900) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole
PubChem CID59454900
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1nccs1
InChIInChI=1S/C18H18ClN3S/c1-12(18-20-6-8-23-18)10-22-16-4-3-13(19)9-14(16)15-11-21(2)7-5-17(15)22/h3-4,6,8-10H,5,7,11H2,1-2H3/b12-10+
InChIKeyPMUZVOQKJCNDGE-ZRDIBKRKSA-N
XLogP4.76
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole?
The IUPAC name of 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole (CID 59454900) is 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole is C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1nccs1.
What is the InChIKey of 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole?
The InChIKey is PMUZVOQKJCNDGE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12(18-20-6-8-23-18)10-22-16-4-3-13(19)9-14(16)15-11-21(2)7-5-17(15)22/h3-4,6,8-10H,5,7,11H2,1-2H3/b12-10+.
What are the key properties of 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole?
2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole has a molecular weight of 343.88 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-1,3-thiazole is sourced from PubChem (CID 59454900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).