1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

C24H27N3O3S — CID 58236939

IUPAC1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCCCC(=O)CC1CN=C(c2cc3cc(Oc4ccc(CC)nc4)cc(OC)c3[nH]2)S1
InChIInChI=1S/C24H27N3O3S/c1-4-6-17(28)11-20-14-26-24(31-20)21-10-15-9-19(12-22(29-3)23(15)27-21)30-18-8-7-16(5-2)25-13-18/h7-10,12-13,20,27H,4-6,11,14H2,1-3H3
InChIKeyJCCIGMKARNBRBW-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.55
Rot. Bonds9

About 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (PubChem CID 58236939) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
PubChem CID58236939
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCCCC(=O)CC1CN=C(c2cc3cc(Oc4ccc(CC)nc4)cc(OC)c3[nH]2)S1
InChIInChI=1S/C24H27N3O3S/c1-4-6-17(28)11-20-14-26-24(31-20)21-10-15-9-19(12-22(29-3)23(15)27-21)30-18-8-7-16(5-2)25-13-18/h7-10,12-13,20,27H,4-6,11,14H2,1-3H3
InChIKeyJCCIGMKARNBRBW-UHFFFAOYSA-N
XLogP5.55
TPSA76.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (CID 58236939) is 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is CCCC(=O)CC1CN=C(c2cc3cc(Oc4ccc(CC)nc4)cc(OC)c3[nH]2)S1.
What is the InChIKey of 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The InChIKey is JCCIGMKARNBRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-6-17(28)11-20-14-26-24(31-20)21-10-15-9-19(12-22(29-3)23(15)27-21)30-18-8-7-16(5-2)25-13-18/h7-10,12-13,20,27H,4-6,11,14H2,1-3H3.
What are the key properties of 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one has a molecular weight of 437.57 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-methoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is sourced from PubChem (CID 58236939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).