ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate

C29H33N5O4S — CID 90448742

IUPACethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)c3ccccc3C)c(C)s2)CC1
InChIInChI=1S/C29H33N5O4S/c1-4-38-29(37)33-15-13-32(14-16-33)18-25(35)30-28-31-26(20(3)39-28)22-9-10-24-21(17-22)11-12-34(24)27(36)23-8-6-5-7-19(23)2/h5-10,17H,4,11-16,18H2,1-3H3,(H,30,31,35)
InChIKeyRETVBAGKWFICBO-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.34
Rot. Bonds6

About ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 90448742) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID90448742
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Nameethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)c3ccccc3C)c(C)s2)CC1
InChIInChI=1S/C29H33N5O4S/c1-4-38-29(37)33-15-13-32(14-16-33)18-25(35)30-28-31-26(20(3)39-28)22-9-10-24-21(17-22)11-12-34(24)27(36)23-8-6-5-7-19(23)2/h5-10,17H,4,11-16,18H2,1-3H3,(H,30,31,35)
InChIKeyRETVBAGKWFICBO-UHFFFAOYSA-N
XLogP4.34
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 90448742) is ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)c3ccccc3C)c(C)s2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is RETVBAGKWFICBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-4-38-29(37)33-15-13-32(14-16-33)18-25(35)30-28-31-26(20(3)39-28)22-9-10-24-21(17-22)11-12-34(24)27(36)23-8-6-5-7-19(23)2/h5-10,17H,4,11-16,18H2,1-3H3,(H,30,31,35).
What are the key properties of ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90448742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).