ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C31H40N4O4 — CID 138592381

About ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 138592381) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• PubChem CID: 138592381
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)CC(c1ccc2c(c1)C(O)C(CC(=O)NCC1CCCCC1)C2)c1ccc2c(nnn2C)c1C
• InChI: InChI=1S/C31H40N4O4/c1-4-39-29(37)17-25(24-12-13-27-30(19(24)2)33-34-35(27)3)22-11-10-21-14-23(31(38)26(21)15-22)16-28(36)32-18-20-8-6-5-7-9-20/h10-13,15,20,23,25,31,38H,4-9,14,16-18H2,1-3H3,(H,32,36)
• InChIKey: MIGCTKGDGNDMEG-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The IUPAC name of ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 138592381) is ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The canonical SMILES for ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc2c(c1)C(O)C(CC(=O)NCC1CCCCC1)C2)c1ccc2c(nnn2C)c1C.

What is the InChIKey of ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The InChIKey is MIGCTKGDGNDMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-4-39-29(37)17-25(24-12-13-27-30(19(24)2)33-34-35(27)3)22-11-10-21-14-23(31(38)26(21)15-22)16-28(36)32-18-20-8-6-5-7-9-20/h10-13,15,20,23,25,31,38H,4-9,14,16-18H2,1-3H3,(H,32,36).

What are the key properties of ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 532.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 138592381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).