2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone

C25H27N3O2S — CID 34712894

IUPAC2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(CN(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)C2CC2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17-26-23(16-31-17)19-5-10-24-20(13-19)11-12-28(24)25(29)15-27(21-6-7-21)14-18-3-8-22(30-2)9-4-18/h3-5,8-10,13,16,21H,6-7,11-12,14-15H2,1-2H3
InChIKeyBQBBZVWIFIZCGT-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.68
Rot. Bonds7

About 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone

2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 34712894) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID34712894
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(CN(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)C2CC2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17-26-23(16-31-17)19-5-10-24-20(13-19)11-12-28(24)25(29)15-27(21-6-7-21)14-18-3-8-22(30-2)9-4-18/h3-5,8-10,13,16,21H,6-7,11-12,14-15H2,1-2H3
InChIKeyBQBBZVWIFIZCGT-UHFFFAOYSA-N
XLogP4.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone (CID 34712894) is 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone is COc1ccc(CN(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is BQBBZVWIFIZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17-26-23(16-31-17)19-5-10-24-20(13-19)11-12-28(24)25(29)15-27(21-6-7-21)14-18-3-8-22(30-2)9-4-18/h3-5,8-10,13,16,21H,6-7,11-12,14-15H2,1-2H3.
What are the key properties of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 433.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 34712894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).